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

• ChemBase编号: 458261
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: n1nc(cn1Cc1cc(c2nnn[nH]2)ccc1)C(CCC)C
• Canonical SMILES: CCCC(c1nnn(c1)Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C15H19N7/c1-3-5-11(2)14-10-22(21-16-14)9-12-6-4-7-13(8-12)15-17-19-20-18-15/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,17,18,19,20)
• InChIKey: UEETUDOEAUGSCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.291749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1994956
• LogD (pH = 7.4): 1.6908389
• Log P: 3.2892928
• 摩尔折射率: 108.2881 cm^3
• 极化性: 32.07781 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: 3.21
• LOG S: -4.11
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6