N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 480396
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C14H15N5O/c1-9-7-15-12(16-9)8-19(2)14(20)13-10-5-3-4-6-11(10)17-18-13/h3-7H,8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: OCVKVKSCQSMZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.01
• LOG S: -3.67
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.16238876
• LogD (pH = 7.4): 0.7708066
• Log P: 0.7906902
• 摩尔折射率: 76.0588 cm^3
• 极化性: 29.337734 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.19428
• 质子受体: 3
• 质子供体: 2