N,N-diethyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzene-1-sulfonamide

• ChemBase编号: 777419
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(nn[nH]3)nc2)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)c1cnc2c(c1)[nH]nn2)CC
• InChI: InChI=1S/C15H17N5O2S/c1-3-20(4-2)23(21,22)13-7-5-11(6-8-13)12-9-14-15(16-10-12)18-19-17-14/h5-10H,3-4H2,1-2H3,(H,16,17,18,19)
• InChIKey: FEEJFRSGUSVVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzene-1-sulfonamide
• IUPAC传统名: N,N-diethyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzenesulfonamide
• 别名: N,N-diethyl-4-(1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.170248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.813883
• LogD (pH = 7.4): 1.4095712
• Log P: 1.8228384
• 摩尔折射率: 90.0587 cm^3
• 极化性: 35.801746 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4