2-(methylsulfanyl)-3-{3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine

• ChemBase编号: 695981
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12CN(C(=O)c3c(nccc3)SC)CCc1[nH]nc2CCC
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C16H20N4OS/c1-3-5-13-12-10-20(9-7-14(12)19-18-13)16(21)11-6-4-8-17-15(11)22-2/h4,6,8H,3,5,7,9-10H2,1-2H3,(H,18,19)
• InChIKey: DZHXXKCOQDCBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3-{3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 2-(methylsulfanyl)-3-{3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine
• 别名: 5-{[2-(methylthio)pyridin-3-yl]carbonyl}-3-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.453081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.311696
• LogD (pH = 7.4): 2.3125496
• Log P: 2.3125603
• 摩尔折射率: 91.2622 cm^3
• 极化性: 33.810326 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4