1-(3,4-dimethylphenyl)-5-(1H-imidazol-1-ylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 829186
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n(nc(n1)C(C)C)c1cc(c(cc1)C)C)Cn1cncc1
• Canonical SMILES: CC(c1nn(c(n1)Cn1cncc1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C17H21N5/c1-12(2)17-19-16(10-21-8-7-18-11-21)22(20-17)15-6-5-13(3)14(4)9-15/h5-9,11-12H,10H2,1-4H3
• InChIKey: YHFSDOMRRYDLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-5-(1H-imidazol-1-ylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-dimethylphenyl)-5-(imidazol-1-ylmethyl)-3-isopropyl-1,2,4-triazole
• 别名: 1-(3,4-dimethylphenyl)-5-(1H-imidazol-1-ylmethyl)-3-isopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3242445
• LogD (pH = 7.4): 3.8968236
• Log P: 3.9640017
• 摩尔折射率: 89.2931 cm^3
• 极化性: 33.667103 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.31
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4