4-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 840168
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCn1ccnc1c1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C22H21FN4O/c1-16-20(22(28)27(25(16)2)19-9-4-3-5-10-19)21-24-12-14-26(21)13-11-17-7-6-8-18(23)15-17/h3-10,12,14-15H,11,13H2,1-2H3
• InChIKey: RAQXOKDFIOMVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[2-(3-fluorophenyl)ethyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5233746
• LogD (pH = 7.4): 3.525618
• Log P: 3.525647
• 摩尔折射率: 107.7816 cm^3
• 极化性: 40.14628 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.2
• 极化表面积: 44.75 Å^2
• 可自由旋转的化学键: 5