2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 605248
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(ncc(c1)CN(C(=O)Cn1c(=O)c(ccc1)OC)C)c1c(C)cccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-15-7-4-5-8-17(15)24-13-16(11-21-24)12-22(2)19(25)14-23-10-6-9-18(27-3)20(23)26/h4-11,13H,12,14H2,1-3H3
• InChIKey: TVWAAVTUXXHWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.277506
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5486157
• LogD (pH = 7.4): 1.5486465
• Log P: 1.5486468
• 摩尔折射率: 105.3763 cm^3
• 极化性: 39.47975 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6