N-(3-chloro-1H-indazol-5-yl)-3,5-bis(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 95727
• 分子式: C15H8ClF6N3O2S
• 平均质量: 443.7513392
• 单一同位素质量: 442.99299451
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cc2c(cc1)[nH]nc2Cl
• Canonical SMILES: Clc1n[nH]c2c1cc(cc2)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H8ClF6N3O2S/c16-13-11-6-9(1-2-12(11)23-24-13)25-28(26,27)10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,25H,(H,23,24)
• InChIKey: GRGGGWAQBJFQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-1H-indazol-5-yl)-3,5-bis(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-(3-chloro-1H-indazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
• 别名: N-(3-chloro-1H-indazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulphonamide

登记号

• MDL号: MFCD02089625
• PubChem SID: 162082376
• PubChem CID: 2780299

理论计算性质

• Acid pKa: 7.5472674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3604565
• LogD (pH = 7.4): 4.164206
• Log P: 4.3638916
• 摩尔折射率: 90.7188 cm^3
• 极化性: 34.07698 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true