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

• ChemBase编号: 554134
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-17-15(21)12-6-7-20(10-12)16(22)14-9-13(8-11(2)3)18-19(14)4/h9,11-12H,5-8,10H2,1-4H3,(H,17,21)
• InChIKey: FPSGMPVKKQAGAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.418694 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.273549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7404994
• LogD (pH = 7.4): 0.740583
• Log P: 0.7405841
• 摩尔折射率: 97.1731 cm^3

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.25