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

• ChemBase编号: 780679
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ncc1)C)c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)c1nc(nn1c1ccnc(c1)C)CCc1ccccc1)O
• InChI: InChI=1S/C23H22N4O2/c1-16-14-18(12-13-24-16)27-23(20-15-19(29-2)9-10-21(20)28)25-22(26-27)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-15,28H,8,11H2,1-2H3
• InChIKey: WKULLSGRJMMZHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1210535
• LogD (pH = 7.4): 3.9259233
• Log P: 4.2532525
• 摩尔折射率: 123.5214 cm^3
• 极化性: 43.918926 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.53
• LOG S: -6.16
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6