N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 336172
• 分子式: C21H19F3N6O3S3
• 平均质量: 556.6041696
• 单一同位素质量: 556.06328616
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NCc1n(c(nn1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1c(nnc1SCC1CCCO1)CNS(=O)(=O)c1cccc2c1nsn2)(F)F
• InChI: InChI=1S/C21H19F3N6O3S3/c22-21(23,24)13-4-1-5-14(10-13)30-18(26-27-20(30)34-12-15-6-3-9-33-15)11-25-36(31,32)17-8-2-7-16-19(17)29-35-28-16/h1-2,4-5,7-8,10,15,25H,3,6,9,11-12H2
• InChIKey: ADNHNYRBIJGTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.998703
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8960176
• LogD (pH = 7.4): 3.886593
• Log P: 3.8961532
• 摩尔折射率: 142.363 cm^3
• 极化性: 51.13561 Å^3
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.65
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 7