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

• ChemBase编号: 495900
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-18(23)16-8-14-15(20-11-19-14)10-21(16)9-13-6-7-17(24-13)12-4-2-1-3-5-12/h1-7,11,16H,8-10H2,(H,19,20)(H,22,23)
• InChIKey: OTFYGNFFMWBWKX-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-6-carboxylic acid
• IUPAC传统名: 5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-phenyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3359413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0092009
• LogD (pH = 7.4): 0.12812197
• Log P: 0.957593
• 摩尔折射率: 92.5835 cm^3
• 极化性: 36.84634 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: 2.25
• LOG S: -5.67
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4