3-(1H-1,3-benzodiazol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}propanamide

• ChemBase编号: 844411
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1[nH]c2c(c1CNC(=O)CCn1cnc3c1cccc3)CCC2
• Canonical SMILES: O=C(CCn1cnc2c1cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H19N5O/c23-17(18-10-15-12-4-3-6-13(12)20-21-15)8-9-22-11-19-14-5-1-2-7-16(14)22/h1-2,5,7,11H,3-4,6,8-10H2,(H,18,23)(H,20,21)
• InChIKey: WCTXAGYDWXXQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.197857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1925744
• LogD (pH = 7.4): 1.490505
• Log P: 1.4968177
• 摩尔折射率: 88.0586 cm^3
• 极化性: 34.25429 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.99
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5