2-(cyclopent-2-en-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 601565
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1C=CCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)CC1CCC=C1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H27N3O/c1-12(2)20(17(21)10-15-8-6-7-9-15)11-16-13(3)18-19(5)14(16)4/h6,8,12,15H,7,9-11H2,1-5H3
• InChIKey: RGVSQUXMJMPNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-cyclopent-2-en-1-yl-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.167253
• LogD (pH = 7.4): 2.1692986
• Log P: 2.1693249
• 摩尔折射率: 98.9768 cm^3
• 极化性: 32.911724 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.99
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5