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

• ChemBase编号: 663197
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: N1(C(=O)c2nc(sc2)Cc2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H16N4O3S/c23-17(14-9-26-16(21-14)6-11-4-2-1-3-5-11)22-8-13-12(19-10-20-13)7-15(22)18(24)25/h1-5,9-10,15H,6-8H2,(H,19,20)(H,24,25)
• InChIKey: YQKOCAFRHBCSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-benzyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2-benzyl-1,3-thiazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-benzyl-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: 3.4229307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.008368675
• LogD (pH = 7.4): -1.2153859
• Log P: 0.085457854
• 摩尔折射率: 95.1014 cm^3
• 极化性: 35.94492 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.18
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4