4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 749214
• 分子式: C18H20F2N6
• 平均质量: 358.3884064
• 单一同位素质量: 358.17175111
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20F2N6/c1-24-10-13(9-21-24)11-25-4-2-17(3-5-25)26-12-18(22-23-26)14-6-15(19)8-16(20)7-14/h6-10,12,17H,2-5,11H2,1H3
• InChIKey: IZUAPXJDRCFBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11508226
• LogD (pH = 7.4): 1.6590586
• Log P: 2.517849
• 摩尔折射率: 117.4825 cm^3
• 极化性: 36.47712 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.39
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4