2-methoxy-4-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]phenol

• ChemBase编号: 363435
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(nnc1)c1cc(c(cc1)O)OC)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1cc(ccc1O)c1nncn1c1cc(C)ccc1OC
• InChI: InChI=1S/C17H17N3O3/c1-11-4-7-15(22-2)13(8-11)20-10-18-19-17(20)12-5-6-14(21)16(9-12)23-3/h4-10,21H,1-3H3
• InChIKey: MVIOWVXECHNNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]phenol
• IUPAC传统名: 2-methoxy-4-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]phenol
• 别名: 2-methoxy-4-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]phenol

理论计算性质

Provided by Chembridge

• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.66

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.4153595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6950316
• LogD (pH = 7.4): 2.6910985
• Log P: 2.6952424
• 摩尔折射率: 109.2727 cm^3
• 极化性: 34.208622 Å^3
• 极化表面积: 69.4 Å^2