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

• ChemBase编号: 489061
• 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)n(ncc1)C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H19ClN4O2/c1-21-15(5-7-19-21)17(24)20-14-10-16(23)22(11-14)8-6-12-3-2-4-13(18)9-12/h2-5,7,9,14H,6,8,10-11H2,1H3,(H,20,24)
• InChIKey: YCJUHIKOIGSJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2562346
• LogD (pH = 7.4): 1.2562498
• Log P: 1.25625
• 摩尔折射率: 103.0872 cm^3
• 极化性: 34.775505 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: 2.6
• LOG S: -4.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5