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

• ChemBase编号: 748685
• 分子式: C15H12N4O3S2
• 平均质量: 360.41078
• 单一同位素质量: 360.03508226
• SMILES: N1(C(=O)c2nc(sc2)c2sccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H12N4O3S2/c20-14(10-6-24-13(18-10)12-2-1-3-23-12)19-5-9-8(16-7-17-9)4-11(19)15(21)22/h1-3,6-7,11H,4-5H2,(H,16,17)(H,21,22)
• InChIKey: ZZRDFVWLJZJFQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.501496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14277436
• LogD (pH = 7.4): -1.3673373
• Log P: -0.064924
• 摩尔折射率: 97.9303 cm^3
• 极化性: 33.61284 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3