N-methyl-5-{[3-(methylsulfanyl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 368805
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cc(SC)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cccc(c1)SC
• InChI: InChI=1S/C16H20N4OS/c1-17-16(21)15-13-10-20(7-6-14(13)18-19-15)9-11-4-3-5-12(8-11)22-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: MVDPMTWFFKIPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[3-(methylsulfanyl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{[3-(methylsulfanyl)phenyl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[3-(methylthio)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.396927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.343045
• LogD (pH = 7.4): 1.539411
• Log P: 1.6355462
• 摩尔折射率: 92.244 cm^3
• 极化性: 34.37211 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.19
• LOG S: -2.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4