2-methyl-1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazole-4-carboxylic acid

• ChemBase编号: 379927
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: n1(c(nc2c1cccc2C(=O)O)C)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1c(C)nc2c1cccc2C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-9-6-7-16-13(8-9)18-10(2)17-14-11(15(19)20)4-3-5-12(14)18/h3-8H,1-2H3,(H,19,20)
• InChIKey: LFMWAIFJXVENPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC传统名: 2-methyl-1-(4-methylpyridin-2-yl)-1,3-benzodiazole-4-carboxylic acid
• 别名: 2-methyl-1-(4-methylpyridin-2-yl)-1H-benzimidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8434097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0410435
• LogD (pH = 7.4): -0.21624206
• Log P: 1.1075891
• 摩尔折射率: 84.8568 cm^3
• 极化性: 29.205004 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.31
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2