N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 451363
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCC(C1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21ClN4O/c19-13-3-1-4-14(9-13)23-8-7-12(11-23)10-20-18(24)17-15-5-2-6-16(15)21-22-17/h1,3-4,9,12H,2,5-8,10-11H2,(H,20,24)(H,21,22)
• InChIKey: HJKHXAHVUDYJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0863044
• LogD (pH = 7.4): 3.0889013
• Log P: 3.0889356
• 摩尔折射率: 97.1338 cm^3
• 极化性: 35.716656 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.78
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4