N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 642760
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C15H24N4O2/c1-10-6-12(17-18(10)5)14(21)16-11-7-13(20)19(8-11)9-15(2,3)4/h6,11H,7-9H2,1-5H3,(H,16,21)
• InChIKey: UTKZWEBPMBNFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.34274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92678136
• LogD (pH = 7.4): 0.9267855
• Log P: 0.9267856
• 摩尔折射率: 91.9573 cm^3
• 极化性: 30.58836 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4