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

• ChemBase编号: 478999
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(n[nH]c1=O)c1c(OC)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1c1ccccc1OC
• InChI: InChI=1S/C17H17N3O3/c1-22-13-9-7-12(8-10-13)11-20-16(18-19-17(20)21)14-5-3-4-6-15(14)23-2/h3-10H,11H2,1-2H3,(H,19,21)
• InChIKey: GSKXCOYVMSNLAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.10597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9271128
• LogD (pH = 7.4): 2.926333
• Log P: 2.9271226
• 摩尔折射率: 86.2718 cm^3
• 极化性: 32.815258 Å^3
• 极化表面积: 63.16 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: 2.93
• LOG S: -3.97
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5