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

• ChemBase编号: 638482
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CC1C=CCC1)C
• Canonical SMILES: CC(n1cnnc1CN(C(=O)CC1CCC=C1)C)C
• InChI: InChI=1S/C14H22N4O/c1-11(2)18-10-15-16-13(18)9-17(3)14(19)8-12-6-4-5-7-12/h4,6,10-12H,5,7-9H2,1-3H3
• InChIKey: WANRICQHICAVRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6283416
• LogD (pH = 7.4): 0.6284527
• Log P: 0.6284541
• 摩尔折射率: 77.7269 cm^3
• 极化性: 28.521215 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5