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

• ChemBase编号: 453759
• 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)Cc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C16H16N4O2/c1-22-14-4-2-13(3-5-14)11-20-15(18-19-16(20)21)10-12-6-8-17-9-7-12/h2-9H,10-11H2,1H3,(H,19,21)
• InChIKey: SQLHAQUVUZHQMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.496527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7334049
• LogD (pH = 7.4): 1.8452696
• Log P: 1.8472869
• 摩尔折射率: 81.7031 cm^3
• 极化性: 31.25065 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.61
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5