2-(methylsulfanyl)-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 698092
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(nccc1)SC)C2)c1c[nH]nc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H16N6OS/c1-24-15-11(3-2-5-17-15)16(23)22-6-4-12-13(9-22)21-14(20-12)10-7-18-19-8-10/h2-3,5,7-8H,4,6,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: PQOJDWDFTGVANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-(methylsulfanyl)-3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 5-{[2-(methylthio)pyridin-3-yl]carbonyl}-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: 11.113495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9139398
• LogD (pH = 7.4): 1.0221984
• Log P: 1.0238578
• 摩尔折射率: 104.977 cm^3
• 极化性: 35.461514 Å^3
• 极化表面积: 90.56 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: 0.52
• LOG S: -2.13
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3