N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 508635
• 分子式: C9H15N5O4S
• 平均质量: 289.3115
• 单一同位素质量: 289.08447499
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1[nH]nnc1)C
• Canonical SMILES: O=C(c1cnn[nH]1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C9H15N5O4S/c1-19(16,17)14-2-3-18-7(6-14)4-10-9(15)8-5-11-13-12-8/h5,7H,2-4,6H2,1H3,(H,10,15)(H,11,12,13)
• InChIKey: FUGXHNTUBCZLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.159959
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6108992
• LogD (pH = 7.4): -3.637838
• Log P: -2.5272841
• 摩尔折射率: 66.591 cm^3
• 极化性: 25.707111 Å^3
• 极化表面积: 117.28 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: -1.87
• LOG S: -1.02
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 3