4-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 731460
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1(c(n[nH]c1=O)c1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)c1ccncc1
• InChI: InChI=1S/C15H14N4O2/c1-21-13-4-2-11(3-5-13)10-19-14(17-18-15(19)20)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,18,20)
• InChIKey: KQLGCYVOCQANNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-5-(pyridin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxybenzyl)-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.115116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.86443
• LogD (pH = 7.4): 1.8663144
• Log P: 1.8671215
• 摩尔折射率: 77.6517 cm^3
• 极化性: 29.400738 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.03
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4