N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-(2-hydroxyphenyl)-N-methylacetamide

• ChemBase编号: 433810
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)Cc2c(O)cccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)Cc1ccccc1O
• InChI: InChI=1S/C21H23N3O2/c1-15-11-16(2)24(22-15)19-9-6-7-17(12-19)14-23(3)21(26)13-18-8-4-5-10-20(18)25/h4-12,25H,13-14H2,1-3H3
• InChIKey: HYACYBKAQAVBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-(2-hydroxyphenyl)-N-methylacetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-(2-hydroxyphenyl)-N-methylacetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-(2-hydroxyphenyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.286106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0876765
• LogD (pH = 7.4): 3.0834699
• Log P: 3.0890615
• 摩尔折射率: 103.6776 cm^3
• 极化性: 39.70487 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.85
• LOG S: -3.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5