5-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 750466
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccc(cc2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(o1)CSc1ccc(cc1)C
• InChI: InChI=1S/C20H19N3O4S/c1-12-2-5-14(6-3-12)28-10-13-4-7-18(27-13)19(24)23-9-16-15(21-11-22-16)8-17(23)20(25)26/h2-7,11,17H,8-10H2,1H3,(H,21,22)(H,25,26)
• InChIKey: HNYWOCBSQMDQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(5-{[(4-methylphenyl)thio]methyl}-2-furoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5094426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5978175
• LogD (pH = 7.4): -0.62683725
• Log P: 0.6757498
• 摩尔折射率: 105.9867 cm^3
• 极化性: 39.882126 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 5