1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 581891
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H24N8/c1-2-9-24-10-8-19-17(24)15-23-11-13-25(14-12-23)18-20-21-22-26(18)16-6-4-3-5-7-16/h3-8,10H,2,9,11-15H2,1H3
• InChIKey: MHSMBCCGGLEHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-[(1-propylimidazol-2-yl)methyl]piperazine
• 别名: 1-(1-phenyl-1H-tetrazol-5-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6895741
• LogD (pH = 7.4): 2.4047854
• Log P: 2.4322596
• 摩尔折射率: 104.0086 cm^3
• 极化性: 38.645702 Å^3
• 极化表面积: 67.9 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: 0
• Log P: 1.66
• LOG S: -2.18
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6