N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 836117
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CN1C(=O)CC(C1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-15-20(16(2)24(3)23-15)13-26(19-9-10-19)22(28)14-25-12-18(11-21(25)27)17-7-5-4-6-8-17/h4-8,18-19H,9-14H2,1-3H3
• InChIKey: GHUALEMPOHTPBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.395859
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2079943
• LogD (pH = 7.4): 1.2100395
• Log P: 1.2100656
• 摩尔折射率: 119.8898 cm^3
• 极化性: 41.388847 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6