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

• ChemBase编号: 736113
• 分子式: C16H19FN4O4S
• 平均质量: 382.4098632
• 单一同位素质量: 382.11110433
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H19FN4O4S/c1-26(23,24)21-5-6-25-13(10-21)8-18-16(22)14-9-19-20-15(14)11-3-2-4-12(17)7-11/h2-4,7,9,13H,5-6,8,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: BFTMNXBJTJSFAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.109316744
• LogD (pH = 7.4): 0.10712406
• Log P: 0.109368086
• 摩尔折射率: 93.3371 cm^3
• 极化性: 37.01448 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: 0.27
• LOG S: -3.53
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4