1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 379377
• 分子式: C17H22FN5O3S
• 平均质量: 395.4516832
• 单一同位素质量: 395.14273881
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1)c1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C17H22FN5O3S/c1-12(2)19-17(24)16-11-23(21-20-16)14-6-4-8-22(10-14)27(25,26)15-7-3-5-13(18)9-15/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H,19,24)
• InChIKey: WAINKRJSYXSYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(3-fluorophenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7171496
• LogD (pH = 7.4): 1.717136
• Log P: 1.71715
• 摩尔折射率: 109.5568 cm^3
• 极化性: 37.7866 Å^3
• 极化表面积: 97.19 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: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.71
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3