5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 862998
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1sccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCc1cccs1
• InChI: InChI=1S/C14H15N3O3S/c18-13(4-3-9-2-1-5-21-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h1-2,5,8,12H,3-4,6-7H2,(H,15,16)(H,19,20)
• InChIKey: HDMFBEOECDSHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(thiophen-2-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(2-thienyl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.052053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5910518
• LogD (pH = 7.4): -1.8247571
• Log P: -0.50702506
• 摩尔折射率: 76.7987 cm^3
• 极化性: 29.370153 Å^3
• 极化表面积: 86.29 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: 0.59
• LOG S: -1.93
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4