N-[2-(ethanesulfonyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 588676
• 分子式: C12H21N3O3S
• 平均质量: 287.37844
• 单一同位素质量: 287.13036255
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCS(=O)(=O)CC
• InChI: InChI=1S/C12H21N3O3S/c1-4-6-10-9-11(15(3)14-10)12(16)13-7-8-19(17,18)5-2/h9H,4-8H2,1-3H3,(H,13,16)
• InChIKey: HSSAPKITBPVZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.13950498
• LogD (pH = 7.4): -0.13941346
• Log P: -0.13941225
• 摩尔折射率: 85.3664 cm^3
• 极化性: 28.79445 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.427479
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: -0.21
• LOG S: -2.43
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1