1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 662603
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCN(CCn3ncnc3)CC2)cc1
• Canonical SMILES: n1[nH]nc(n1)c1ccc(cc1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H21N9/c1-3-15(16-19-21-22-20-16)4-2-14(1)11-24-7-5-23(6-8-24)9-10-25-13-17-12-18-25/h1-4,12-13H,5-11H2,(H,19,20,21,22)
• InChIKey: COHWGFYFGHMMLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8345976
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4375571
• LogD (pH = 7.4): 0.24986987
• Log P: 0.3384998
• 摩尔折射率: 120.1795 cm^3
• 极化性: 36.31422 Å^3
• 极化表面积: 91.65 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: 7
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.62
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6