4-(4-methoxy-2-methylphenyl)-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 391971
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C16H16N4O2/c1-11-8-13(22-2)5-6-14(11)20-15(18-19-16(20)21)9-12-4-3-7-17-10-12/h3-8,10H,9H2,1-2H3,(H,19,21)
• InChIKey: KGSGISAJFPMKHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2778385
• LogD (pH = 7.4): 2.288266
• Log P: 2.2941935
• 摩尔折射率: 81.9093 cm^3
• 极化性: 31.161158 Å^3
• 极化表面积: 66.82 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.01
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4