5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 855105
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CSCc1cc(cc(c1)C)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-5-12(2)7-13(6-11)8-25-9-15(22)21-4-3-14-16(20-10-19-14)17(21)18(23)24/h5-7,10,17H,3-4,8-9H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: SSEDNUVBCURNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[(3,5-dimethylbenzyl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.229332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71017784
• LogD (pH = 7.4): -0.53992754
• Log P: 0.79195505
• 摩尔折射率: 97.8065 cm^3
• 极化性: 37.230324 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5