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

• ChemBase编号: 771516
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(=O)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-14(24)18-12-19(22-21-18)20(25)23(2)13-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,22)
• InChIKey: UOGPYLOMWYSPII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8368616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6617353
• LogD (pH = 7.4): 2.5321884
• Log P: 2.6636815
• 摩尔折射率: 99.3789 cm^3
• 极化性: 37.325714 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.13
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6