3-(1H-imidazol-1-ylmethyl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

• ChemBase编号: 683939
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(nnc1)Cn1cncc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1Cn1cncc1)C
• InChI: InChI=1S/C14H15N5O/c1-11-3-4-13(20-2)12(7-11)19-10-16-17-14(19)8-18-6-5-15-9-18/h3-7,9-10H,8H2,1-2H3
• InChIKey: AXCOHVDAUQAYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-4-(2-methoxy-5-methylphenyl)-1,2,4-triazole
• 别名: 3-(1H-imidazol-1-ylmethyl)-4-(2-methoxy-5-methylphenyl)-4H-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): 0.50909615
• LogD (pH = 7.4): 0.9738563
• Log P: 1.0345544
• 摩尔折射率: 87.5181 cm^3
• 极化性: 28.98735 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.59
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4