2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 763974
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-14-11-15(2)24(23-14)13-19(25)22-12-16-7-6-10-21-20(16)27-18-9-5-4-8-17(18)26-3/h4-11H,12-13H2,1-3H3,(H,22,25)
• InChIKey: JLTKMRXQOCPNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.492854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0680537
• LogD (pH = 7.4): 2.0705957
• Log P: 2.0706282
• 摩尔折射率: 112.9793 cm^3
• 极化性: 38.94166 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.92
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6