2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide

• ChemBase编号: 575078
• 分子式: C12H21N5O4S2
• 平均质量: 363.45624
• 单一同位素质量: 363.10349618
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)CSc1nc(n[nH]1)CC)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H21N5O4S2/c1-3-10-14-12(16-15-10)22-8-11(18)13-6-9-7-17(4-5-21-9)23(2,19)20/h9H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)
• InChIKey: XNERDNAGWIYTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.246377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5223398
• LogD (pH = 7.4): -0.57766944
• Log P: -0.521573
• 摩尔折射率: 87.9901 cm^3
• 极化性: 34.334198 Å^3
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.3
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 6