5-(4-methylphenoxymethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 760360
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c([nH]nc1CCc1ccccc1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-14-7-10-16(11-8-14)22-13-18-19-17(20-21-18)12-9-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3,(H,19,20,21)
• InChIKey: RJTDNTVRHXJQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenoxymethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(4-methylphenoxymethyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[(4-methylphenoxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.6842813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.569098
• LogD (pH = 7.4): 4.396429
• Log P: 4.5718756
• 摩尔折射率: 88.3108 cm^3
• 极化性: 33.254845 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6