N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 832178
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CC(=O)N(Cc2c(Cl)cccc2)C1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-12-7-13(2)23(21-12)11-17(24)20-15-8-18(25)22(10-15)9-14-5-3-4-6-16(14)19/h3-7,15H,8-11H2,1-2H3,(H,20,24)
• InChIKey: FOEHICZKKKGKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.377676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1964018
• LogD (pH = 7.4): 1.1988875
• Log P: 1.1989197
• 摩尔折射率: 107.0243 cm^3
• 极化性: 36.736404 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: 2.96
• LOG S: -3.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5