N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 771047
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C1)NC(=O)Cn1nc(cc1)C)CC1CCCCC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-7-8-21(19-13)12-16(22)18-15-9-17(23)20(11-15)10-14-5-3-2-4-6-14/h7-8,14-15H,2-6,9-12H2,1H3,(H,18,22)
• InChIKey: PRGXTIBFCZCMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.20639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78423786
• LogD (pH = 7.4): 0.78511256
• Log P: 0.78512377
• 摩尔折射率: 98.2022 cm^3
• 极化性: 33.816948 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5