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

• ChemBase编号: 400632
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1c(n(nc1C)C)C)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(C2CC2)Cc2c(C)nn(c2C)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H30N4O4/c1-15-18(16(2)27(4)25-15)14-28(17-10-11-17)22(30)13-24(12-21(29)26(3)23(24)31)19-8-6-7-9-20(19)32-5/h6-9,17H,10-14H2,1-5H3
• InChIKey: YLYXANHOMSJWLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552496
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.016832
• LogD (pH = 7.4): 1.0188773
• Log P: 1.0189034
• 摩尔折射率: 131.1622 cm^3
• 极化性: 45.849007 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.95
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6