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N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
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ChemBase ID:
323089
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Molecular Formular:
C24H29N3O2
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Molecular Mass:
391.50596
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Monoisotopic Mass:
391.22597718
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SMILES and InChIs
SMILES:
c1(C(=O)N(C2CC2)Cc2ccc(OCC3CC=CCC3)cc2)n[nH]c2c1CCC2
Canonical SMILES:
O=C(c1n[nH]c2c1CCC2)N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1
InChI:
InChI=1S/C24H29N3O2/c28-24(23-21-7-4-8-22(21)25-26-23)27(19-11-12-19)15-17-9-13-20(14-10-17)29-16-18-5-2-1-3-6-18/h1-2,9-10,13-14,18-19H,3-8,11-12,15-16H2,(H,25,26)
InChIKey:
SAIMMUFZSXUXMM-UHFFFAOYSA-N
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Cite this record
CBID:323089 http://www.chembase.cn/molecule-323089.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
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IUPAC Traditional name
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N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
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Synonyms
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N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.905492
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.517776
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LogD (pH = 7.4)
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4.5177794
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Log P
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4.51778
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Molar Refractivity
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116.3065 cm3
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Polarizability
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43.44191 Å3
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.52
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LOG S
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-6.44
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent