1-(4-methoxyphenyl)-3-methyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

• ChemBase编号: 352527
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)17-19-10-11-22(17)13(3)18-20-14(4)21-23(18)15-6-8-16(24-5)9-7-15/h6-13H,1-5H3
• InChIKey: DBXKNUNGYQABBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(2-isopropylimidazol-1-yl)ethyl]-1-(4-methoxyphenyl)-3-methyl-1,2,4-triazole
• 别名: 5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1-(4-methoxyphenyl)-3-methyl-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): 2.502178
• LogD (pH = 7.4): 3.3921888
• Log P: 3.5306656
• 摩尔折射率: 94.6085 cm^3
• 极化性: 36.2532 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: 3.15
• LOG S: -4.26
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5