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

• ChemBase编号: 844301
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccccc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-7-8-24-13(11-20)10-17-16(21)15-9-14(18-19-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: HPIMAYZUPKBEAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.068636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11344883
• LogD (pH = 7.4): -0.12232087
• Log P: -0.11333273
• 摩尔折射率: 92.9982 cm^3
• 极化性: 37.276917 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.83
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4