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

• ChemBase编号: 383324
• 分子式: C18H20F2N6
• 平均质量: 358.3884064
• 单一同位素质量: 358.17175111
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C18H20F2N6/c1-25-11-22-24-18(25)12-3-2-6-26(9-12)10-13-8-21-23-17(13)15-5-4-14(19)7-16(15)20/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H,21,23)
• InChIKey: HLUQVSMFKQLSGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57344526
• LogD (pH = 7.4): 1.1902617
• Log P: 2.2307348
• 摩尔折射率: 97.6357 cm^3
• 极化性: 36.47945 Å^3
• 极化表面积: 62.63 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: 1.37
• LOG S: -4.21
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4