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

• ChemBase编号: 676487
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CSC)c1c[nH]nc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C12H15N5OS/c1-19-7-11(18)17-3-2-9-10(6-17)16-12(15-9)8-4-13-14-5-8/h4-5H,2-3,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: QDEGGOYFSXQEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-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-(methylsulfanyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(methylthio)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: 11.113617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3314386
• LogD (pH = 7.4): -0.22340097
• Log P: -0.22174418
• 摩尔折射率: 85.8712 cm^3
• 极化性: 28.825449 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.64
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3