2-{[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid

• ChemBase编号: 223411
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N1(C(=O)Nc2c(C(=O)O)cccc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C19H17N5O3/c25-18(26)12-5-1-2-6-13(12)23-19(27)24-10-8-14-16(22-11-21-14)17(24)15-7-3-4-9-20-15/h1-7,9,11,17H,8,10H2,(H,21,22)(H,23,27)(H,25,26)
• InChIKey: BWLSBRACRPQXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid
• IUPAC传统名: 2-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoic acid

登记号

• PubChem SID: 164279321
• PubChem CID: 49652204

理论计算性质

• Acid pKa: 3.2526524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.66650325
• LogD (pH = 7.4): -0.5100398
• Log P: 0.72519535
• 摩尔折射率: 98.5028 cm^3
• 极化性: 36.757538 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds