N-(2-methoxyphenyl)-1-{2-[2-(trifluoromethyl)benzenesulfonamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 774245
• 分子式: C19H18F3N5O4S
• 平均质量: 469.4375296
• 单一同位素质量: 469.10315974
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCCn1nnc(C(=O)Nc2c(OC)cccc2)c1
• Canonical SMILES: COc1ccccc1NC(=O)c1nnn(c1)CCNS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O4S/c1-31-16-8-4-3-7-14(16)24-18(28)15-12-27(26-25-15)11-10-23-32(29,30)17-9-5-2-6-13(17)19(20,21)22/h2-9,12,23H,10-11H2,1H3,(H,24,28)
• InChIKey: GNXGSWFDNPGBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-1-{2-[2-(trifluoromethyl)benzenesulfonamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-1-{2-[2-(trifluoromethyl)benzenesulfonamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyphenyl)-1-[2-({[2-(trifluoromethyl)phenyl]sulfonyl}amino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.882784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8494105
• LogD (pH = 7.4): 2.837132
• Log P: 2.84957
• 摩尔折射率: 122.0604 cm^3
• 极化性: 41.25038 Å^3
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.91
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 6