N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 424098
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1CC(=O)N(c2c(Cl)cccc2)C1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1CC(=O)N(C1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H21ClN4O2/c1-3-6-12-9-16(22(2)21-12)18(25)20-13-10-17(24)23(11-13)15-8-5-4-7-14(15)19/h4-5,7-9,13H,3,6,10-11H2,1-2H3,(H,20,25)
• InChIKey: BYPGHEDEBPSGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[1-(2-chlorophenyl)-5-oxo-3-pyrrolidinyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.523994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1774566
• LogD (pH = 7.4): 2.1775477
• Log P: 2.177549
• 摩尔折射率: 107.3166 cm^3
• 极化性: 36.53375 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: 1.86
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5