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

• ChemBase编号: 721958
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c2c(CNC(=O)c3c([nH]nc3C)C3CC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H20N6O/c1-13-18(19(26-25-13)14-8-9-14)21(28)23-11-15-5-4-10-22-20(15)27-12-24-16-6-2-3-7-17(16)27/h2-7,10,12,14H,8-9,11H2,1H3,(H,23,28)(H,25,26)
• InChIKey: QIBXIYCUTBVLIQ-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}-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-cyclopropyl-5-methyl-2H-pyrazole-4-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.974181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2304332
• LogD (pH = 7.4): 2.373251
• Log P: 2.375598
• 摩尔折射率: 117.3284 cm^3
• 极化性: 40.905346 Å^3
• 极化表面积: 88.49 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: 2.9
• LOG S: -4.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5