1-(2-methoxyethyl)-4-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

• ChemBase编号: 767002
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)C1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)n1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-10-17(23-22-14)20-19(15-6-4-3-5-7-15)21-13-25(20)16-11-18(26)24(12-16)8-9-27-2/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: IEBFUJOSXITPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.763773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1103619
• LogD (pH = 7.4): 1.2291822
• Log P: 1.2309815
• 摩尔折射率: 102.9881 cm^3
• 极化性: 41.674805 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6