N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 482334
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(c2c(CNC(=O)c3n[nH]c4c3CCC4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H18N6O/c27-20(18-14-6-3-8-15(14)24-25-18)22-11-13-5-4-10-21-19(13)26-12-23-16-7-1-2-9-17(16)26/h1-2,4-5,7,9-10,12H,3,6,8,11H2,(H,22,27)(H,24,25)
• InChIKey: URGNPGAJAIKQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6338625
• LogD (pH = 7.4): 2.7762973
• Log P: 2.7785265
• 摩尔折射率: 112.9345 cm^3
• 极化性: 39.069256 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.51
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4