1-methyl-3-(2-methylpropyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 733299
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C15H26N4O3S/c1-12(2)10-13-11-14(18(3)17-13)15(20)16-6-9-23(21,22)19-7-4-5-8-19/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: XLPNVKDJACNBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2573936
• LogD (pH = 7.4): 0.25748035
• Log P: 0.2574815
• 摩尔折射率: 100.7381 cm^3
• 极化性: 34.725964 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6