2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 460099
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CN1C(=O)CC(C1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-15(2)25-14-21-22-18(25)12-23(3)20(27)13-24-11-17(10-19(24)26)9-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3
• InChIKey: BXWCCAZZMYMBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.435396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42146966
• LogD (pH = 7.4): 0.42158058
• Log P: 0.42158198
• 摩尔折射率: 105.1971 cm^3
• 极化性: 39.571686 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7