4-{[1-(2,4-difluorophenyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 549471
• 分子式: C17H19F2N7
• 平均质量: 359.3764664
• 单一同位素质量: 359.16700008
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1[nH]nnc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnn[nH]1)c1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N7/c1-25-6-4-11(5-7-25)8-16-21-17(14-10-20-24-22-14)26(23-16)15-3-2-12(18)9-13(15)19/h2-3,9-11H,4-8H2,1H3,(H,20,22,24)
• InChIKey: SHJCWRSIANARJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,4-difluorophenyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(2,4-difluorophenyl)-5-(3H-1,2,3-triazol-4-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-(2,4-difluorophenyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• Acid pKa: 6.8666234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55816597
• LogD (pH = 7.4): 0.6099988
• Log P: 0.7109743
• 摩尔折射率: 105.9759 cm^3
• 极化性: 35.71096 Å^3
• 极化表面积: 75.52 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: 3.04
• LOG S: -3.41
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4