1-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 507577
• 分子式: C16H24N6O4S
• 平均质量: 396.46456
• 单一同位素质量: 396.15797428
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C16H24N6O4S/c1-10(2)17-16(23)14-9-22(20-18-14)13-6-5-7-21(8-13)27(24,25)15-11(3)19-26-12(15)4/h9-10,13H,5-8H2,1-4H3,(H,17,23)
• InChIKey: QJFUIKODRNADMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.84098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26992247
• LogD (pH = 7.4): 0.26991093
• Log P: 0.2699249
• 摩尔折射率: 110.5236 cm^3
• 极化性: 37.69146 Å^3
• 极化表面积: 123.22 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: 9
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.94
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 3