5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 769634
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c2c(sc1)CCCC2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C16H17N3O3S/c20-15(10-7-23-14-4-2-1-3-9(10)14)19-6-12-11(17-8-18-12)5-13(19)16(21)22/h7-8,13H,1-6H2,(H,17,18)(H,21,22)
• InChIKey: UUNFSAWXOGKCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9818406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4247014
• LogD (pH = 7.4): -0.8076438
• Log P: 0.50815237
• 摩尔折射率: 85.6285 cm^3
• 极化性: 31.962822 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.64
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2