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

• ChemBase编号: 465732
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H17N5O3/c1-9-20-11-3-2-10(4-13(11)21-9)5-16(23)22-7-14-12(18-8-19-14)6-15(22)17(24)25/h2-4,8,15H,5-7H2,1H3,(H,18,19)(H,20,21)(H,24,25)
• InChIKey: RIKJKPGOPVTRBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4556313
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1648393
• LogD (pH = 7.4): -2.6472476
• Log P: -1.9898323
• 摩尔折射率: 88.505 cm^3
• 极化性: 34.86938 Å^3
• 极化表面积: 114.97 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: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.84
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 3