5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 637953
• 分子式: C17H18FN3O3S
• 平均质量: 363.4065232
• 单一同位素质量: 363.10529067
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3S/c18-12-3-1-11(2-4-12)9-25-6-5-16(22)21-8-14-13(19-10-20-14)7-15(21)17(23)24/h1-4,10,15H,5-9H2,(H,19,20)(H,23,24)
• InChIKey: CJNQYZWNEAHKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{3-[(4-fluorobenzyl)thio]propanoyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Log P: 0.23542155
• 摩尔折射率: 92.2253 cm^3
• 极化性: 35.270954 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.459488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17764764
• LogD (pH = 7.4): -0.93965435

Provided by Chembridge

• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2