3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide

• ChemBase编号: 587338
• 分子式: C16H15N5O4S
• 平均质量: 373.3864
• 单一同位素质量: 373.08447499
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)Nc2c3n(cnn3)ccc2)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C16H15N5O4S/c22-12-8-21(9-12)26(24,25)13-4-1-3-11(7-13)16(23)18-14-5-2-6-20-10-17-19-15(14)20/h1-7,10,12,22H,8-9H2,(H,18,23)
• InChIKey: LPBDVJJSHSMMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.196346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8576947
• LogD (pH = 7.4): -0.8575629
• Log P: -0.8574944
• 摩尔折射率: 97.6309 cm^3
• 极化性: 35.821396 Å^3
• 极化表面积: 116.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.93
• 极化表面积: 116.9 Å^2
• 可自由旋转的化学键: 3