2-methyl-5-{3-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-1,4-dihydropyridin-4-one

• ChemBase编号: 715961
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2c(=O)cc([nH]c2)C)n(nc(n1)C)Cc1c(C)cccc1
• Canonical SMILES: Cc1nn(c(n1)c1c[nH]c(cc1=O)C)Cc1ccccc1C
• InChI: InChI=1S/C17H18N4O/c1-11-6-4-5-7-14(11)10-21-17(19-13(3)20-21)15-9-18-12(2)8-16(15)22/h4-9H,10H2,1-3H3,(H,18,22)
• InChIKey: JWGXWCRLTVSTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-{5-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}-1H-pyridin-4-one
• 别名: 2-methyl-5-[3-methyl-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.466828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1409423
• LogD (pH = 7.4): 3.1409402
• Log P: 3.1409438
• 摩尔折射率: 99.7205 cm^3
• 极化性: 32.25211 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.73
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3