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

• ChemBase编号: 820928
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: n1n(c(nc1C1CCCC1)CCCn1ncnc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CCCn1cncn1)C1CCCC1
• InChI: InChI=1S/C18H21FN6/c19-15-7-3-8-16(11-15)25-17(9-4-10-24-13-20-12-21-24)22-18(23-25)14-5-1-2-6-14/h3,7-8,11-14H,1-2,4-6,9-10H2
• InChIKey: SCAXOUQWFHSVHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.483087
• LogD (pH = 7.4): 3.4835224
• Log P: 3.483528
• 摩尔折射率: 106.5073 cm^3
• 极化性: 35.476788 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6