N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 793431
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H17N5O/c1-13-20-10-11-24(13)17-9-5-2-6-14(17)12-21-19(25)18-15-7-3-4-8-16(15)22-23-18/h2-11H,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: ULPMGYHOJUJZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.223175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4155556
• LogD (pH = 7.4): 2.2289312
• Log P: 2.3671768
• 摩尔折射率: 106.6779 cm^3
• 极化性: 37.787838 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.27
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4