2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 728134
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H17N5O/c1-12-19-14-8-4-6-10-16(14)23(12)11-17(24)20-18-13-7-3-5-9-15(13)22(2)21-18/h3-10H,11H2,1-2H3,(H,20,21,24)
• InChIKey: QCGRWIBMTQJRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-benzodiazol-1-yl)-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-(2-methyl-1H-benzimidazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.1496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9214793
• LogD (pH = 7.4): 2.539169
• Log P: 2.5597255
• 摩尔折射率: 104.2124 cm^3
• 极化性: 36.988163 Å^3
• 极化表面积: 64.74 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: 2.53
• LOG S: -4.8
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3