2-(cyclohex-1-en-1-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 395024
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: n1n(cc(c1)CCNC(=O)CC1=CCCCC1)C
• Canonical SMILES: O=C(CC1=CCCCC1)NCCc1cnn(c1)C
• InChI: InChI=1S/C14H21N3O/c1-17-11-13(10-16-17)7-8-15-14(18)9-12-5-3-2-4-6-12/h5,10-11H,2-4,6-9H2,1H3,(H,15,18)
• InChIKey: JAHWOSVXNYPBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.7317295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5308043
• LogD (pH = 7.4): 1.530905
• Log P: 1.5309063
• 摩尔折射率: 84.2609 cm^3
• 极化性: 27.54736 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.86
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5