2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 447037
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CSc1nc(n[nH]1)CC)c1c[nH]nc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C15H18N8OS/c1-2-12-20-15(22-21-12)25-8-13(24)23-4-3-10-11(7-23)19-14(18-10)9-5-16-17-6-9/h5-6H,2-4,7-8H2,1H3,(H,16,17)(H,18,19)(H,20,21,22)
• InChIKey: FIGMZEBKOBOQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.245972
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6854195
• LogD (pH = 7.4): 0.7392023
• Log P: 0.7969739
• 摩尔折射率: 107.3825 cm^3
• 极化性: 36.14988 Å^3
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.55
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 5