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

• ChemBase编号: 675431
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-4-17-14-20(24(3)22-17)21(25)23(2)15-16-10-12-19(13-11-16)26-18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3
• InChIKey: KUMURNZYPYMBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6756716
• LogD (pH = 7.4): 3.6757646
• Log P: 3.6757658
• 摩尔折射率: 113.7825 cm^3
• 极化性: 38.94101 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: 2.94
• LOG S: -4.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6