4-{[5-(1-ethyl-1H-pyrazol-3-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 682494
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1cc(F)ccc1)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)c1nc(nn1c1cccc(c1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C20H25FN6/c1-3-26-12-9-18(23-26)20-22-19(13-15-7-10-25(2)11-8-15)24-27(20)17-6-4-5-16(21)14-17/h4-6,9,12,14-15H,3,7-8,10-11,13H2,1-2H3
• InChIKey: IRPDFZZOYRBADH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5213432
• LogD (pH = 7.4): 2.211285
• Log P: 3.7303634
• 摩尔折射率: 127.1176 cm^3
• 极化性: 40.47571 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.63
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5