2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 375851
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2cnn(c2)c2ccccc2C)C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H30N4O4/c1-19-6-4-5-7-24(19)31-18-20(16-29-31)17-30(2)25(33)14-28(21-8-12-23(36-3)13-9-21)15-26(34)32(27(28)35)22-10-11-22/h4-9,12-13,16,18,22H,10-11,14-15,17H2,1-3H3
• InChIKey: UETFHZTYRXQYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -6.01
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.95

JChem

• 摩尔折射率: 135.9205 cm^3
• 极化性: 52.56567 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8593206
• LogD (pH = 7.4): 2.8593514
• Log P: 2.8593519