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

• ChemBase编号: 688830
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCCN1C(=O)CCC1)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C16H26N4O2/c1-12-10-13(2)20(18-12)14(3)11-17-15(21)6-4-8-19-9-5-7-16(19)22/h10,14H,4-9,11H2,1-3H3,(H,17,21)
• InChIKey: XENFPYPIRNBLOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.038756017
• LogD (pH = 7.4): 0.04150969
• Log P: 0.041544914
• 摩尔折射率: 96.5649 cm^3
• 极化性: 32.624683 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7