N-cyclopropyl-1-(2-methylpropyl)-5-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 617211
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CN(C(=O)C1)CC(C)C)C1CC1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-12(2)9-22-10-15(8-18(22)24)19(25)23(16-6-7-16)11-17-13(3)20-21(5)14(17)4/h12,15-16H,6-11H2,1-5H3
• InChIKey: VJWMCUWLKFDANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-methylpropyl)-5-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-methylpropyl)-5-oxo-N-[(trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-cyclopropyl-1-isobutyl-5-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85418916
• LogD (pH = 7.4): 0.8562345
• Log P: 0.85626066
• 摩尔折射率: 109.0687 cm^3
• 极化性: 37.33147 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6