N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 845771
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1(c(cc(n1)C)CNC(=O)CCCN1C(=O)CCC1)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C14H22N4O2/c1-11-9-12(17(2)16-11)10-15-13(19)5-3-7-18-8-4-6-14(18)20/h9H,3-8,10H2,1-2H3,(H,15,19)
• InChIKey: AXUKHLMLDFQQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.389067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73268604
• LogD (pH = 7.4): -0.7318488
• Log P: -0.73183805
• 摩尔折射率: 87.3975 cm^3
• 极化性: 28.95109 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: -0.94
• LOG S: -1.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6