N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 844478
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nn(c(c1)C)C)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C14H22N4O2/c1-9(2)18-8-11(6-13(18)19)14(20)15-7-12-5-10(3)17(4)16-12/h5,9,11H,6-8H2,1-4H3,(H,15,20)
• InChIKey: ZANOOAILMRIQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.125076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3539205
• LogD (pH = 7.4): -0.35380006
• Log P: -0.35379845
• 摩尔折射率: 87.2703 cm^3
• 极化性: 28.952599 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: 3
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4