3-(5-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 744234
• 分子式: C17H13ClFN7
• 平均质量: 369.7834232
• 单一同位素质量: 369.09049935
• SMILES: n1c(n[nH]c1CCn1nnc(c1)c1cc(c(cc1)F)Cl)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1Cl)c1nnn(c1)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H13ClFN7/c18-13-8-11(3-4-14(13)19)15-10-26(25-22-15)7-5-16-21-17(24-23-16)12-2-1-6-20-9-12/h1-4,6,8-10H,5,7H2,(H,21,23,24)
• InChIKey: DUOXDNBAUNQVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.435465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4297924
• LogD (pH = 7.4): 3.4327838
• Log P: 3.436743
• 摩尔折射率: 117.8585 cm^3
• 极化性: 37.202957 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5