N-(1-benzyl-5-oxopyrrolidin-3-yl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 453031
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CC(=O)N(C1)Cc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CC(=O)N(C1)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-19(11-17(23-25)10-15(2)3)21(27)22-18-12-20(26)24(14-18)13-16-8-6-5-7-9-16/h5-9,11,15,18H,4,10,12-14H2,1-3H3,(H,22,27)
• InChIKey: XIPFEMXHMMLOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-5-oxopyrrolidin-3-yl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-benzyl-5-oxopyrrolidin-3-yl)-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(1-benzyl-5-oxo-3-pyrrolidinyl)-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.504814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2837644
• LogD (pH = 7.4): 2.283845
• Log P: 2.283846
• 摩尔折射率: 116.644 cm^3
• 极化性: 40.146454 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7