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

• ChemBase编号: 830039
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C25H26FN5O/c1-32-22-7-5-17(6-8-22)24-20(14-27-29-24)16-31-11-9-18(10-12-31)25-23(15-28-30-25)19-3-2-4-21(26)13-19/h2-8,13-15,18H,9-12,16H2,1H3,(H,27,29)(H,28,30)
• InChIKey: ZBLOYQPKAQXKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.127874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0905285
• LogD (pH = 7.4): 2.6745787
• Log P: 4.301579
• 摩尔折射率: 125.2956 cm^3
• 极化性: 49.38763 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.76
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5