3-cyclohexyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 553911
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1C1CCCCC1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H27N3O3/c1-2-23(13-18(25)15-9-6-10-16(24)11-15)20(26)17-12-21-22-19(17)14-7-4-3-5-8-14/h6,9-12,14,18,24-25H,2-5,7-8,13H2,1H3,(H,21,22)
• InChIKey: ZEDRIBJCCMKICR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.355167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9675052
• LogD (pH = 7.4): 2.9629133
• Log P: 2.9676754
• 摩尔折射率: 101.7155 cm^3
• 极化性: 38.402584 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 2.48
• LOG S: -3.34
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6