N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 641676
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCn1nccc1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CCCn1cccn1
• InChI: InChI=1S/C19H23ClN4O2/c20-16-5-1-4-15(12-16)7-11-23-14-17(13-19(23)26)22-18(25)6-2-9-24-10-3-8-21-24/h1,3-5,8,10,12,17H,2,6-7,9,11,13-14H2,(H,22,25)
• InChIKey: HLAIDMWQNKLBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(pyrazol-1-yl)butanamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.755232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.682187
• LogD (pH = 7.4): 1.6823215
• Log P: 1.6823232
• 摩尔折射率: 111.4925 cm^3
• 极化性: 38.723843 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8