1-[2-(ethylsulfanyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 577044
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCSCC)Cc1ccc(F)cc1
• Canonical SMILES: CCSCCn1c(=O)n(c2c1cc(cn2)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O3S/c1-2-26-8-7-21-15-9-13(17(23)24)10-20-16(15)22(18(21)25)11-12-3-5-14(19)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,24)
• InChIKey: JYOXYZUSTNSPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylsulfanyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[2-(ethylsulfanyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[2-(ethylthio)ethyl]-3-(4-fluorobenzyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7182608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4009076
• LogD (pH = 7.4): -0.11579077
• Log P: 3.1823504
• 摩尔折射率: 98.3921 cm^3
• 极化性: 36.788853 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.21
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 7