5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 839468
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: C1(c2c([nH]cn2)CCN1Cc1sc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-18(23)17-16-14(19-11-20-16)8-9-21(17)10-13-6-7-15(24-13)12-4-2-1-3-5-12/h1-7,11,17H,8-10H2,(H,19,20)(H,22,23)
• InChIKey: UYBSMCNLSMFSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(5-phenyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5521698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36316672
• LogD (pH = 7.4): 0.45095497
• Log P: 0.51529926
• 摩尔折射率: 92.7337 cm^3
• 极化性: 36.768116 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -5.39
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4