N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 857584
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-22(14-9-10-25-19(2,3)12-14)18(24)17-11-16(20-21-17)13-5-7-15(23)8-6-13/h5-8,11,14,23H,4,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: ZBNGOPZKDMGTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.133563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2399585
• LogD (pH = 7.4): 2.2322261
• Log P: 2.2400794
• 摩尔折射率: 97.5209 cm^3
• 极化性: 38.060955 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.14
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4