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

• ChemBase编号: 829249
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5/c1-2-14-11-22-24-19(14)16-7-9-26(10-8-16)13-17-12-23-25-20(17)15-3-5-18(21)6-4-15/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: RYVNLSKNVJABPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71826094
• LogD (pH = 7.4): 2.4121082
• Log P: 3.7700148
• 摩尔折射率: 103.3384 cm^3
• 极化性: 39.503704 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.22
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5