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

• ChemBase编号: 706661
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: n1(nnnc1C)c1ccc(Cc2nc(n[nH]2)Cc2ccccc2)cc1
• Canonical SMILES: Cc1nnnn1c1ccc(cc1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H17N7/c1-13-20-23-24-25(13)16-9-7-15(8-10-16)12-18-19-17(21-22-18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,21,22)
• InChIKey: NMQNRBKYEYCGPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.445683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1725698
• LogD (pH = 7.4): 3.1691546
• Log P: 3.1729407
• 摩尔折射率: 98.804 cm^3
• 极化性: 36.050297 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.78
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5