1-(4-methoxyphenyl)-3-methyl-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 505742
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nc(n1)C)CCc1c(n(nc1C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H23N5O/c1-12-17(13(2)22(4)20-12)10-11-18-19-14(3)21-23(18)15-6-8-16(24-5)9-7-15/h6-9H,10-11H2,1-5H3
• InChIKey: QUTKXWVSWAOCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-3-methyl-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7719538
• LogD (pH = 7.4): 2.774949
• Log P: 2.7749872
• 摩尔折射率: 107.0896 cm^3
• 极化性: 36.009895 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.77
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5