5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole

• ChemBase编号: 647280
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c12c(sc(c2)C(=O)N2Cc3c([nH]cn3)CC2)n(nc1c1ccccc1)C
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2c1ccccc1)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H17N5OS/c1-23-19-13(17(22-23)12-5-3-2-4-6-12)9-16(26-19)18(25)24-8-7-14-15(10-24)21-11-20-14/h2-6,9,11H,7-8,10H2,1H3,(H,20,21)
• InChIKey: ZKMAQGWZLLDIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-phenylthieno[2,3-c]pyrazole
• 别名: 5-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9067197
• LogD (pH = 7.4): 2.4212377
• Log P: 2.4378998
• 摩尔折射率: 111.0822 cm^3
• 极化性: 39.396294 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2