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

• ChemBase编号: 443549
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1([nH]nc(c1)C)C(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H19ClN4O2/c1-11-7-15(21-20-11)17(24)19-14-9-16(23)22(10-14)6-5-12-3-2-4-13(18)8-12/h2-4,7-8,14H,5-6,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: BFLAPKURCGCIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2637565
• LogD (pH = 7.4): 1.2625146
• Log P: 1.2639441
• 摩尔折射率: 92.4627 cm^3
• 极化性: 34.776012 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.9
• LOG S: -2.5
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5