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

• ChemBase编号: 741672
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(nn(cc1)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-21(19(23)18-12-13-22(2)20-18)14-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3
• InChIKey: SEWINCCMVXLHEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3097076
• LogD (pH = 7.4): 3.3097088
• Log P: 3.3097088
• 摩尔折射率: 104.3146 cm^3
• 极化性: 35.33949 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5