2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 731529
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-23-12-18(11-22-23)14-25(19-7-8-19)21(27)15-24-13-17(10-20(24)26)9-16-5-3-2-4-6-16/h2-6,11-12,17,19H,7-10,13-15H2,1H3
• InChIKey: OFSVUSTWRXIHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.396553
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3236225
• LogD (pH = 7.4): 1.3237017
• Log P: 1.3237028
• 摩尔折射率: 114.7496 cm^3
• 极化性: 39.70745 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7