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

• ChemBase编号: 584051
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1oc(cc1)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C19H19N3O3S/c1-12-2-5-14(6-3-12)26-18-7-4-13(25-18)9-22-10-16-15(20-11-21-16)8-17(22)19(23)24/h2-7,11,17H,8-10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: GTNWGTZDDFREOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1617937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9587811
• LogD (pH = 7.4): 0.29055297
• Log P: 0.96115696
• 摩尔折射率: 100.1428 cm^3
• 极化性: 38.53117 Å^3
• 极化表面积: 82.36 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: 2.82
• LOG S: -6.37
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5