1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 632792
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: n1(nc(c(c1C)CN1CCC(c2n[nH]cc2)CC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCC(CC1)c1cc[nH]n1)C
• InChI: InChI=1S/C20H24FN5/c1-14-19(15(2)26(24-14)18-5-3-17(21)4-6-18)13-25-11-8-16(9-12-25)20-7-10-22-23-20/h3-7,10,16H,8-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: LNXLIEDKXRVTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22947662
• LogD (pH = 7.4): 1.9625558
• Log P: 3.1793509
• 摩尔折射率: 102.9951 cm^3
• 极化性: 38.74285 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4