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

• ChemBase编号: 740811
• 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)CCc1cn(nc1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1cccc(c1)Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-23-12-15(11-21-23)5-6-18(25)22-17-10-19(26)24(13-17)8-7-14-3-2-4-16(20)9-14/h2-4,9,11-12,17H,5-8,10,13H2,1H3,(H,22,25)
• InChIKey: KIRICKUHBOCLLM-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-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.736306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7608796
• LogD (pH = 7.4): 1.7609817
• Log P: 1.760983
• 摩尔折射率: 111.8621 cm^3
• 极化性: 38.643932 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7