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N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
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ChemBase ID:
370371
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Molecular Formular:
C22H25N3O3
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Molecular Mass:
379.4522
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Monoisotopic Mass:
379.18959168
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SMILES and InChIs
SMILES:
c1(C(=O)N(Cc2c(OC)cccc2)C2CCCC2)cc(n[nH]1)c1oc(cc1)C
Canonical SMILES:
COc1ccccc1CN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)C1CCCC1
InChI:
InChI=1S/C22H25N3O3/c1-15-11-12-21(28-15)18-13-19(24-23-18)22(26)25(17-8-4-5-9-17)14-16-7-3-6-10-20(16)27-2/h3,6-7,10-13,17H,4-5,8-9,14H2,1-2H3,(H,23,24)
InChIKey:
DBMDHKBOTMRGQV-UHFFFAOYSA-N
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Cite this record
CBID:370371 http://www.chembase.cn/molecule-370371.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
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Synonyms
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N-cyclopentyl-N-(2-methoxybenzyl)-3-(5-methyl-2-furyl)-1H-pyrazole-5-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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8.657816
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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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3.7095149
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LogD (pH = 7.4)
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3.6870492
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Log P
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3.7098107
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Molar Refractivity
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108.2885 cm3
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Polarizability
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41.996387 Å3
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Polar Surface Area
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71.36 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.2
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LOG S
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-4.7
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Polar Surface Area
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71.36 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent