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

• ChemBase编号: 689187
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc(F)ccc1)Cn1nccc1C
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1Cn1nccc1C)C1CCOCC1
• InChI: InChI=1S/C18H20FN5O/c1-13-5-8-20-23(13)12-17-21-18(14-6-9-25-10-7-14)22-24(17)16-4-2-3-15(19)11-16/h2-5,8,11,14H,6-7,9-10,12H2,1H3
• InChIKey: FMYUWINXYXQMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-fluorophenyl)-5-[(5-methylpyrazol-1-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(3-fluorophenyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-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): 2.6790607
• LogD (pH = 7.4): 2.6794288
• Log P: 2.6794333
• 摩尔折射率: 105.178 cm^3
• 极化性: 35.21494 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4