N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide

• ChemBase编号: 718350
• 分子式: C16H28N6O3S
• 平均质量: 384.49692
• 单一同位素质量: 384.19435979
• SMILES: c1(NC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCN(CC1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C16H28N6O3S/c1-4-14-13(2)15(19(3)18-14)17-16(23)20-9-11-22(12-10-20)26(24,25)21-7-5-6-8-21/h4-12H2,1-3H3,(H,17,23)
• InChIKey: DSEACLJLUVNQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyrrolidin-1-ylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15298998
• LogD (pH = 7.4): 0.15338399
• Log P: 0.15338917
• 摩尔折射率: 111.8388 cm^3
• 极化性: 38.645218 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.72
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2