5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 537462
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(nc(n1)CCOC)Cc1cc(ccc1)C)Cn1cncc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1cncc1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H21N5O/c1-14-4-3-5-15(10-14)11-22-17(12-21-8-7-18-13-21)19-16(20-22)6-9-23-2/h3-5,7-8,10,13H,6,9,11-12H2,1-2H3
• InChIKey: OHHCBGYFIHRQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-1,2,4-triazole
• 别名: 5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-(3-methylbenzyl)-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): 1.6741983
• LogD (pH = 7.4): 2.2468467
• Log P: 2.3140388
• 摩尔折射率: 101.3576 cm^3
• 极化性: 33.678314 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.89
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7