N-[2-(benzylsulfanyl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 733934
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-21-9-7-15-14(11-21)16(20-19-15)17(22)18-8-10-23-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ORMVQDVWQWFOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.029091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17548166
• LogD (pH = 7.4): 1.6250707
• Log P: 1.7328557
• 摩尔折射率: 96.9764 cm^3
• 极化性: 36.238773 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6