5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(thiophen-2-yl)-1H-pyrazole

• ChemBase编号: 571193
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H15N5OS/c1-19-13(7-11(18-19)14-3-2-6-22-14)15(21)20-5-4-10-12(8-20)17-9-16-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)
• InChIKey: AIUBTAJENKLOPP-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-(thiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(thiophen-2-yl)pyrazole
• 别名: 5-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31681368
• LogD (pH = 7.4): 0.8313243
• Log P: 0.8479863
• 摩尔折射率: 95.7075 cm^3
• 极化性: 32.565536 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: -0.57
• LOG S: -2.31
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2