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

• ChemBase编号: 663227
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(CNC(=O)c2n[nH]c3c2CCC3)nc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c1-2-22-14-9-4-3-7-13(14)19-15(22)10-18-17(23)16-11-6-5-8-12(11)20-21-16/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,18,23)(H,20,21)
• InChIKey: QWEQUDJRMZCDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.008396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0842242
• LogD (pH = 7.4): 2.1724956
• Log P: 2.1737576
• 摩尔折射率: 88.7566 cm^3
• 极化性: 33.967094 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.16
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4