N-[2-(benzylsulfanyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 834519
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCSCc1ccccc1)C
• InChI: InChI=1S/C17H23N3OS/c1-13(2)15-11-16(20(3)19-15)17(21)18-9-10-22-12-14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,21)
• InChIKey: DHBJDLTWRGHRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.183303
• LogD (pH = 7.4): 3.183379
• Log P: 3.18338
• 摩尔折射率: 104.3946 cm^3
• 极化性: 35.360252 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.72
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7