5-chloro-1,3-dimethyl-4-({4-[4-(trifluoromethoxy)phenyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}sulfonyl)-1H-pyrazole

• ChemBase编号: 96384
• 分子式: C19H17ClF3N3O3S2
• 平均质量: 491.9347896
• 单一同位素质量: 491.03519576
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)N1C(c2c(CC1)scc2)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCc2c(C1c1ccc(cc1)OC(F)(F)F)ccs2)Cl)C
• InChI: InChI=1S/C19H17ClF3N3O3S2/c1-11-17(18(20)25(2)24-11)31(27,28)26-9-7-15-14(8-10-30-15)16(26)12-3-5-13(6-4-12)29-19(21,22)23/h3-6,8,10,16H,7,9H2,1-2H3
• InChIKey: JXNWGZMZOJMRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-4-({4-[4-(trifluoromethoxy)phenyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}sulfonyl)-1H-pyrazole
• IUPAC传统名: 5-chloro-1,3-dimethyl-4-{4-[4-(trifluoromethoxy)phenyl]-4H,6H,7H-thieno[3,2-c]pyridin-5-ylsulfonyl}pyrazole
• 别名: 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

登记号

• MDL号: MFCD01934509
• PubChem SID: 162083033
• PubChem CID: 2781423

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.797491
• LogD (pH = 7.4): 4.7975087
• Log P: 4.797509
• 摩尔折射率: 118.5857 cm^3
• 极化性: 42.55414 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true