5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 637753
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCn1c(nc2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-11-21-12-4-2-3-5-14(12)22(11)9-7-15(24)23-8-6-13-16(20-10-19-13)17(23)18(25)26/h2-5,10,17H,6-9H2,1H3,(H,19,20)(H,25,26)
• InChIKey: JPSKDGDVBIHLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2472243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5098563
• LogD (pH = 7.4): -2.096812
• Log P: -1.3641446
• 摩尔折射率: 93.0283 cm^3
• 极化性: 36.70693 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.16
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4