5-(4-methyl-5-phenylthiophene-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 461440
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: N1(C(=O)c2sc(c(c2)C)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C19H17N3O3S/c1-11-7-16(26-17(11)12-5-3-2-4-6-12)18(23)22-9-14-13(20-10-21-14)8-15(22)19(24)25/h2-7,10,15H,8-9H2,1H3,(H,20,21)(H,24,25)
• InChIKey: UPTMJIIGNINDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-5-phenylthiophene-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(4-methyl-5-phenylthiophene-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(4-methyl-5-phenyl-2-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: 4.032453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.13812
• LogD (pH = 7.4): -0.0953175
• Log P: 1.2220291
• 摩尔折射率: 97.9538 cm^3
• 极化性: 38.102364 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: 2.08
• LOG S: -3.65
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3