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

• ChemBase编号: 694390
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(n[nH]c1=O)Cc1ccccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(n[nH]c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H17N3O2/c1-12-8-9-15(22-2)14(10-12)20-16(18-19-17(20)21)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21)
• InChIKey: LBODQIMBTFZTFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.622667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5118358
• LogD (pH = 7.4): 3.5094683
• Log P: 3.511866
• 摩尔折射率: 84.0662 cm^3
• 极化性: 32.052876 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.58
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4