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N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(methylamino)pyridine-4-carboxamide
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ChemBase ID:
341200
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Molecular Formular:
C17H23N5O
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Molecular Mass:
313.39742
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Monoisotopic Mass:
313.19026038
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SMILES and InChIs
SMILES:
c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc(ncc1)NC)C
Canonical SMILES:
CNc1nccc(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
InChI:
InChI=1S/C17H23N5O/c1-18-16-10-12(8-9-19-16)17(23)22(2)11-15-13-6-4-3-5-7-14(13)20-21-15/h8-10H,3-7,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKey:
JWZDXQGEUQELER-UHFFFAOYSA-N
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Cite this record
CBID:341200 http://www.chembase.cn/molecule-341200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(methylamino)pyridine-4-carboxamide
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IUPAC Traditional name
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N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(methylamino)pyridine-4-carboxamide
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Synonyms
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N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(methylamino)isonicotinamide
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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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15.421268
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.8034652
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LogD (pH = 7.4)
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1.8906059
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Log P
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1.891847
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Molar Refractivity
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93.1727 cm3
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Polarizability
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33.655136 Å3
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Polar Surface Area
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73.91 Å2
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Rotatable Bonds
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4
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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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2
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Log P
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2.02
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LOG S
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-3.21
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Polar Surface Area
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73.91 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent