N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase编号: 487793
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H18N6O/c1-13-5-6-16-15(10-13)17(23-24(16)2)19(26)22-11-14-4-3-7-21-18(14)25-9-8-20-12-25/h3-10,12H,11H2,1-2H3,(H,22,26)
• InChIKey: JOFNCSAJAMDBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1,5-dimethylindazole-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,5-dimethyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.724221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8069752
• LogD (pH = 7.4): 2.2341242
• Log P: 2.2579947
• 摩尔折射率: 120.651 cm^3
• 极化性: 37.95883 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4