2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 864270
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(nc2c([nH]1)cccc2)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N5/c1-2-6-13(7-3-1)10-11-16-21-18(23-22-16)12-17-19-14-8-4-5-9-15(14)20-17/h1-9H,10-12H2,(H,19,20)(H,21,22,23)
• InChIKey: PPNNHOBHPFCRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.120345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8262017
• LogD (pH = 7.4): 4.0977645
• Log P: 4.110919
• 摩尔折射率: 90.4171 cm^3
• 极化性: 35.072052 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.19
• LOG S: -4.14
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5