3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 380361
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1[nH]c(c(c1CCC(=O)NC1CC(=O)N(C1)CCc1ccccc1)C)C
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-15(2)22-23-18(14)8-9-19(25)21-17-12-20(26)24(13-17)11-10-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: FAWKKZJBNTULGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.329693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6199219
• LogD (pH = 7.4): 1.6201578
• Log P: 1.6201609
• 摩尔折射率: 101.6084 cm^3
• 极化性: 38.520325 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7