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

• ChemBase编号: 551147
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CN1C(=O)CC(C1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-14(2)24-13-20-21-17(24)11-22(3)19(26)12-23-10-16(9-18(23)25)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3
• InChIKey: AFZKTQPBPBQWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.434908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.023098996
• LogD (pH = 7.4): -0.02298809
• Log P: -0.022986677
• 摩尔折射率: 100.5961 cm^3
• 极化性: 37.733307 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6