3-ethyl-N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 386349
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-4-19-15(2)20(23-22-19)21(25)24(3)14-16-10-12-18(13-11-16)26-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H,22,23)
• InChIKey: LXAZPYUHPZSUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N,4-dimethyl-N-(4-phenoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0653977
• LogD (pH = 7.4): 4.065489
• Log P: 4.065511
• 摩尔折射率: 103.6077 cm^3
• 极化性: 38.94483 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.78
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6