3-cyclohexyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 704813
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1ccccn1
• InChI: InChI=1S/C17H22N4O/c22-17(19-11-9-14-8-4-5-10-18-14)15-12-20-21-16(15)13-6-2-1-3-7-13/h4-5,8,10,12-13H,1-3,6-7,9,11H2,(H,19,22)(H,20,21)
• InChIKey: BGTZGGDZNCYWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-pyridin-2-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.339362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.37779
• LogD (pH = 7.4): 2.4208229
• Log P: 2.4219038
• 摩尔折射率: 86.1471 cm^3
• 极化性: 32.592625 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.42
• LOG S: -2.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5