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

• ChemBase编号: 585476
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c(c(sc1)C)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C19H17N3O3S/c1-11-17(12-5-3-2-4-6-12)13(9-26-11)18(23)22-8-15-14(20-10-21-15)7-16(22)19(24)25/h2-6,9-10,16H,7-8H2,1H3,(H,20,21)(H,24,25)
• InChIKey: NRDAXKXEDRSOJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1308074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.159895
• LogD (pH = 7.4): -0.075692795
• Log P: 1.2443391
• 摩尔折射率: 98.4007 cm^3
• 极化性: 38.095207 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.1
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3