N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 95648
• 分子式: C13H10ClF6N3O2S
• 平均质量: 421.7458192
• 单一同位素质量: 421.00864458
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
• InChI: InChI=1S/C13H10ClF6N3O2S/c1-6-10(11(14)23(2)21-6)26(24,25)22-9-4-7(12(15,16)17)3-8(5-9)13(18,19)20/h3-5,22H,1-2H3
• InChIKey: LDABGPHHZAJSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
• 别名: N4-[3,5-di(trifluoromethyl)phenyl]-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

登记号

• MDL号: MFCD00106495
• PubChem SID: 162082297
• PubChem CID: 2780174

理论计算性质

• Acid pKa: 6.050905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0009413
• LogD (pH = 7.4): 2.2767258
• Log P: 3.0948937
• 摩尔折射率: 93.1384 cm^3
• 极化性: 30.437073 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true