3-cyclohexyl-N-[(2-ethoxypyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 743908
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-2-24-18-14(9-6-10-19-18)11-20-17(23)15-12-21-22-16(15)13-7-4-3-5-8-13/h6,9-10,12-13H,2-5,7-8,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DOQQNXCKLITGMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.312672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8962846
• LogD (pH = 7.4): 2.8964777
• Log P: 2.8970134
• 摩尔折射率: 93.4952 cm^3
• 极化性: 35.12146 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.69
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6