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

• ChemBase编号: 711943
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(nc(n1)CCc1ccccc1)C(COC)(C)C)c1cc(ncc1)C
• Canonical SMILES: COCC(c1nc(nn1c1ccnc(c1)C)CCc1ccccc1)(C)C
• InChI: InChI=1S/C21H26N4O/c1-16-14-18(12-13-22-16)25-20(21(2,3)15-26-4)23-19(24-25)11-10-17-8-6-5-7-9-17/h5-9,12-14H,10-11,15H2,1-4H3
• InChIKey: WSCVREDYJXQMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.834432
• LogD (pH = 7.4): 3.6008487
• Log P: 4.325839
• 摩尔折射率: 104.6447 cm^3
• 极化性: 40.33999 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.92
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7