4-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 709585
• 分子式: C20H17F2N5O
• 平均质量: 381.3786864
• 单一同位素质量: 381.14011663
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)c1c(=O)n(n(c1C)C)c1ccccc1)F
• InChI: InChI=1S/C20H17F2N5O/c1-13-19(20(28)27(25(13)2)14-7-4-3-5-8-14)18-12-26(24-23-18)11-15-16(21)9-6-10-17(15)22/h3-10,12H,11H2,1-2H3
• InChIKey: SISCYSYGJGLHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3297706
• LogD (pH = 7.4): 3.3297713
• Log P: 3.3297713
• 摩尔折射率: 112.8027 cm^3
• 极化性: 37.23249 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.5
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 4