5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 441304
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)C(Cn1nc(nc1C)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C(Cn1nc(nc1C)C)C)C
• InChI: InChI=1S/C17H22N6O/c1-11(10-22-14(4)18-12(2)20-22)17-19-13(3)21-23(17)15-6-8-16(24-5)9-7-15/h6-9,11H,10H2,1-5H3
• InChIKey: JATHRROHFWDELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(dimethyl-1,2,4-triazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)-3-methyl-1,2,4-triazole
• 别名: 5-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-methylethyl]-1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.684123
• LogD (pH = 7.4): 2.6852088
• Log P: 2.6852229
• 摩尔折射率: 105.0375 cm^3
• 极化性: 35.210175 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5