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

• ChemBase编号: 846944
• 分子式: C11H18N4O4S
• 平均质量: 302.35002
• 单一同位素质量: 302.10487608
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1[nH]nc(c1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C11H18N4O4S/c1-8-5-10(14-13-8)11(16)12-6-9-7-15(3-4-19-9)20(2,17)18/h5,9H,3-4,6-7H2,1-2H3,(H,12,16)(H,13,14)
• InChIKey: DWUFTNSDNZZCBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 72.8255 cm^3
• 极化性: 28.247698 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.874795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0152266
• LogD (pH = 7.4): -2.0164578
• Log P: -2.0150383

Provided by Chembridge

• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.14