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

• ChemBase编号: 438621
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCN1CCCC1=O)C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)9-12-10-13(18(3)17-12)15(21)16-6-8-19-7-4-5-14(19)20/h10-11H,4-9H2,1-3H3,(H,16,21)
• InChIKey: XKVCKOGYEFRKQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43137103
• LogD (pH = 7.4): 0.43145782
• Log P: 0.43145895
• 摩尔折射率: 92.3676 cm^3
• 极化性: 30.584253 Å^3
• 极化表面积: 67.23 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: 0.17
• LOG S: -2.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6