2-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase编号: 774213
• 分子式: C15H16FN7
• 平均质量: 313.3328432
• 单一同位素质量: 313.14512177
• SMILES: n1c(nnn1CCCc1nc(n[nH]1)C1CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H16FN7/c16-12-7-5-11(6-8-12)15-20-22-23(21-15)9-1-2-13-17-14(19-18-13)10-3-4-10/h5-8,10H,1-4,9H2,(H,17,18,19)
• InChIKey: FUBBAYUBVSPQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-[3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)-1,2,3,4-tetrazole
• 别名: 2-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-5-(4-fluorophenyl)-2H-tetrazole

理论计算性质

JChem

• Acid pKa: 10.393883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5883222
• LogD (pH = 7.4): 3.5885575
• Log P: 3.5889935
• 摩尔折射率: 107.1317 cm^3
• 极化性: 30.9728 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: 1.43
• LOG S: -2.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6