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

• ChemBase编号: 314664
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-3-23-19(13-14-21-23)20(24)22(2)15-16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3
• InChIKey: HFLOFQNMCJBQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-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): 3.2006538
• LogD (pH = 7.4): 3.2006676
• Log P: 3.2006676
• 摩尔折射率: 109.3127 cm^3
• 极化性: 37.17924 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: 2.48
• LOG S: -3.76
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6