1-{3-[2-(2,4,5-trimethylphenyl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole

• ChemBase编号: 603333
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c2cc(c(cc2C)C)C)n(ccn1)CCCn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1c1nccn1CCCn1cncn1)C
• InChI: InChI=1S/C17H21N5/c1-13-9-15(3)16(10-14(13)2)17-19-5-8-21(17)6-4-7-22-12-18-11-20-22/h5,8-12H,4,6-7H2,1-3H3
• InChIKey: SNGDUUSBSCVVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4,5-trimethylphenyl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{3-[2-(2,4,5-trimethylphenyl)imidazol-1-yl]propyl}-1,2,4-triazole
• 别名: 1-{3-[2-(2,4,5-trimethylphenyl)-1H-imidazol-1-yl]propyl}-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): 2.6241605
• LogD (pH = 7.4): 3.2226205
• Log P: 3.2465074
• 摩尔折射率: 111.1666 cm^3
• 极化性: 33.58563 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.34
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5