N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 757179
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)Cl
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-3-8-23-12(2)16(10-20-23)18(25)21-14-9-17(24)22(11-14)15-6-4-13(19)5-7-15/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: OQCWUAVSCROXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(4-chlorophenyl)-5-oxo-3-pyrrolidinyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.851406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0599203
• LogD (pH = 7.4): 2.059964
• Log P: 2.0599647
• 摩尔折射率: 108.042 cm^3
• 极化性: 36.51772 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5