4-(4-methoxy-2-methylphenyl)-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 620691
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1(c(n[nH]c1=O)c1nccnc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1c1cnccn1
• InChI: InChI=1S/C14H13N5O2/c1-9-7-10(21-2)3-4-12(9)19-13(17-18-14(19)20)11-8-15-5-6-16-11/h3-8H,1-2H3,(H,18,20)
• InChIKey: OHVGIRLWATUJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2-methylphenyl)-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-methoxy-2-methylphenyl)-5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxy-2-methylphenyl)-5-pyrazin-2-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.185687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4821233
• LogD (pH = 7.4): 1.4756845
• Log P: 1.4822061
• 摩尔折射率: 75.329 cm^3
• 极化性: 28.447014 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.8
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3