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

• ChemBase编号: 830515
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(nc(nn1C(C)C)C1CC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(n1nc(nc1c1ccccc1c1nnn[nH]1)C1CC1)C
• InChI: InChI=1S/C15H17N7/c1-9(2)22-15(16-13(19-22)10-7-8-10)12-6-4-3-5-11(12)14-17-20-21-18-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,20,21)
• InChIKey: JPNWHWGKTCZKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.166467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9237542
• LogD (pH = 7.4): 1.5289719
• Log P: 3.071285
• 摩尔折射率: 117.7903 cm^3
• 极化性: 32.023212 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.69
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4