N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 608725
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)c(n[nH]c1)C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C17H19ClN4O2/c1-11-15(9-19-21-11)17(24)20-14-8-16(23)22(10-14)6-5-12-3-2-4-13(18)7-12/h2-4,7,9,14H,5-6,8,10H2,1H3,(H,19,21)(H,20,24)
• InChIKey: CIFIKTCWHVUPOR-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-4-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.843456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3437372
• LogD (pH = 7.4): 1.3437853
• Log P: 1.343943
• 摩尔折射率: 92.5852 cm^3
• 极化性: 34.77466 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: 2.82
• LOG S: -4.2
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5