3-[4,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase编号: 686515
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(nc2c1ccc(c2C)C)CCC(=O)O)c1nccc(c1)C
• Canonical SMILES: OC(=O)CCc1nc2c(n1c1nccc(c1)C)ccc(c2C)C
• InChI: InChI=1S/C18H19N3O2/c1-11-8-9-19-16(10-11)21-14-5-4-12(2)13(3)18(14)20-15(21)6-7-17(22)23/h4-5,8-10H,6-7H2,1-3H3,(H,22,23)
• InChIKey: NPVLSRTWSNFYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC传统名: 3-[4,5-dimethyl-1-(4-methylpyridin-2-yl)-1,3-benzodiazol-2-yl]propanoic acid
• 别名: 3-[4,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-benzimidazol-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.626105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7542322
• LogD (pH = 7.4): 1.2870635
• Log P: 2.8358817
• 摩尔折射率: 98.5763 cm^3
• 极化性: 34.673233 Å^3
• 极化表面积: 68.01 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: 3.58
• LOG S: -4.12
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4