3-[3-(4-methanesulfonylphenyl)phenyl]-1-(2-methylprop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 855235
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: S(=O)(=O)(c1ccc(c2cc(c3nn(cc3)CC(=C)C)ccc2)cc1)C
• Canonical SMILES: CC(=C)Cn1ccc(n1)c1cccc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H20N2O2S/c1-15(2)14-22-12-11-20(21-22)18-6-4-5-17(13-18)16-7-9-19(10-8-16)25(3,23)24/h4-13H,1,14H2,2-3H3
• InChIKey: OQLBCMAYDWRQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methanesulfonylphenyl)phenyl]-1-(2-methylprop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 3-[3-(4-methanesulfonylphenyl)phenyl]-1-(2-methylprop-2-en-1-yl)pyrazole
• 别名: 1-(2-methyl-2-propen-1-yl)-3-[4'-(methylsulfonyl)-3-biphenylyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 19.698496
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8962226
• LogD (pH = 7.4): 3.8963253
• Log P: 3.8963265
• 摩尔折射率: 112.3101 cm^3
• 极化性: 42.21358 Å^3
• 极化表面积: 51.96 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.99
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5