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

• ChemBase编号: 671980
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-4-24-16(2)20(14-22-24)21(25)23(3)15-17-10-12-19(13-11-17)26-18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3
• InChIKey: OUMLJIIVKJLGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4801838
• LogD (pH = 7.4): 3.4802272
• Log P: 3.480228
• 摩尔折射率: 114.5849 cm^3
• 极化性: 38.94137 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.56
• LOG S: -4.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6