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

• ChemBase编号: 732798
• 分子式: C18H20N10
• 平均质量: 376.4184
• 单一同位素质量: 376.18724069
• SMILES: c1(n(cnn1)C1CCCC1)C(n1nnc(c1)c1ccc(c2nn[nH]n2)cc1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)n1nnc(c1)c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H20N10/c1-12(18-23-19-11-27(18)15-4-2-3-5-15)28-10-16(20-26-28)13-6-8-14(9-7-13)17-21-24-25-22-17/h6-12,15H,2-5H2,1H3,(H,21,22,24,25)
• InChIKey: VDKQCXQDYFVJFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.426898
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.491917
• LogD (pH = 7.4): 2.220692
• Log P: 2.4971538
• 摩尔折射率: 128.3592 cm^3
• 极化性: 40.078888 Å^3
• 极化表面积: 115.88 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: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 5