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

• ChemBase编号: 589958
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)COc2c(O)cccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)COc1ccccc1O
• InChI: InChI=1S/C21H23N3O3/c1-15-11-16(2)24(22-15)18-8-6-7-17(12-18)13-23(3)21(26)14-27-20-10-5-4-9-19(20)25/h4-12,25H,13-14H2,1-3H3
• InChIKey: UHDNGWCHUSDSFR-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-hydroxyphenoxy)-N-methylacetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-(2-hydroxyphenoxy)-N-methylacetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-(2-hydroxyphenoxy)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.770295
• LogD (pH = 7.4): 2.7703247
• Log P: 2.7716253
• 摩尔折射率: 104.9178 cm^3
• 极化性: 40.375637 Å^3
• 极化表面积: 67.59 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: 2.31
• LOG S: -3.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6