4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid

• ChemBase编号: 329195
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(C(=O)O)cc1)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O2S/c1-23-9-7-15-16-14(18-11-19-16)6-8-20(15)10-12-2-4-13(5-3-12)17(21)22/h2-5,11,15H,6-10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: SEEQCKUTBKVIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid
• IUPAC传统名: 4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid
• 别名: 4-({4-[2-(methylthio)ethyl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0032797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10494012
• LogD (pH = 7.4): -0.035724692
• Log P: 0.2578045
• 摩尔折射率: 93.7822 cm^3
• 极化性: 35.72476 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6