N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 759507
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1n(c(c(c1C)CCC(=O)NC(C1=CCCCC1)C)C)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H27N3O/c1-12(15-8-6-5-7-9-15)18-17(21)11-10-16-13(2)19-20(4)14(16)3/h8,12H,5-7,9-11H2,1-4H3,(H,18,21)
• InChIKey: FIYYFYRETFUIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.706597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4318
• LogD (pH = 7.4): 2.4342885
• Log P: 2.4343202
• 摩尔折射率: 98.2669 cm^3
• 极化性: 32.913548 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.76
• LOG S: -3.67
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5