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

• ChemBase编号: 585428
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: n1(nnnc1)c1ccc(Cc2nc(n[nH]2)CCc2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H17N7/c1-2-4-14(5-3-1)8-11-17-20-18(22-21-17)12-15-6-9-16(10-7-15)25-13-19-23-24-25/h1-7,9-10,13H,8,11-12H2,(H,20,21,22)
• InChIKey: PYYFUVAPYVIAPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.221166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3548825
• LogD (pH = 7.4): 3.3546715
• Log P: 3.3553135
• 摩尔折射率: 98.9643 cm^3
• 极化性: 36.056023 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6