N-methyl-N-(quinolin-2-ylmethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 388567
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H16N4O/c1-23(12-14-11-10-13-6-2-4-8-16(13)20-14)19(24)18-15-7-3-5-9-17(15)21-22-18/h2-11H,12H2,1H3,(H,21,22)
• InChIKey: XVPZESHTOTVNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-2-ylmethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-2-ylmethyl)-1H-indazole-3-carboxamide
• 别名: N-methyl-N-(2-quinolinylmethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.19573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9391694
• LogD (pH = 7.4): 2.9430146
• Log P: 2.9437501
• 摩尔折射率: 92.5846 cm^3
• 极化性: 37.4375 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3