4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-fluorobenzene-1-sulfonamide

• ChemBase编号: 519593
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: n1(nc(cc1C)C)c1cc(c2c(cc(S(=O)(=O)N)cc2)F)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H16FN3O2S/c1-11-8-12(2)21(20-11)14-5-3-4-13(9-14)16-7-6-15(10-17(16)18)24(19,22)23/h3-10H,1-2H3,(H2,19,22,23)
• InChIKey: UWIYRTYODLDNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-fluorobenzene-1-sulfonamide
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-fluorobenzenesulfonamide
• 别名: 3'-(3,5-dimethyl-1H-pyrazol-1-yl)-2-fluorobiphenyl-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.51073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7846024
• LogD (pH = 7.4): 2.7829683
• Log P: 2.785954
• 摩尔折射率: 91.6714 cm^3
• 极化性: 36.797264 Å^3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.08
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3