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

• ChemBase编号: 635812
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)9-19-10-13(6-14(19)20)15(21)18(3)5-4-12-7-16-17-8-12/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,16,17)
• InChIKey: HXLTYTWDXMMECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22460869
• LogD (pH = 7.4): 0.22474791
• Log P: 0.22474974
• 摩尔折射率: 81.6553 cm^3
• 极化性: 30.94304 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.68
• LOG S: -2.77
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6