1-(4-fluorophenyl)-3-(oxan-4-yl)-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 340017
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c(n(nc1C1CCOCC1)c1ccc(cc1)F)C(Cn1nccc1)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C(Cn1cccn1)C)C1CCOCC1
• InChI: InChI=1S/C19H22FN5O/c1-14(13-24-10-2-9-21-24)19-22-18(15-7-11-26-12-8-15)23-25(19)17-5-3-16(20)4-6-17/h2-6,9-10,14-15H,7-8,11-13H2,1H3
• InChIKey: KOZMLUCBVDZCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-(oxan-4-yl)-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-(oxan-4-yl)-5-[1-(pyrazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-5-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2501085
• LogD (pH = 7.4): 3.2503474
• Log P: 3.2503502
• 摩尔折射率: 109.3022 cm^3
• 极化性: 37.049255 Å^3
• 极化表面积: 57.76 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: 2.65
• LOG S: -4.05
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5