3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 862184
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C16H20N4O/c21-16(18-10-12-5-4-8-17-9-12)14-11-19-20-15(14)13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7,10H2,(H,18,21)(H,19,20)
• InChIKey: JWHRLRBXVJXOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3131895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.030774
• LogD (pH = 7.4): 2.1018794
• Log P: 2.1034193
• 摩尔折射率: 81.9699 cm^3
• 极化性: 30.750353 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.1
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4