N-[2-(benzylsulfanyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 735811
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCSCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-21-16-10-6-5-9-15(16)17(20-21)18(22)19-11-12-23-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,19,22)
• InChIKey: UTIXGONUGJVPJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.30538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4906816
• LogD (pH = 7.4): 3.4906847
• Log P: 3.4906847
• 摩尔折射率: 107.8659 cm^3
• 极化性: 36.398785 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.11
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6