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

• ChemBase编号: 459884
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cn(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O4S/c1-10(2)17-8-11(6-15-17)13(18)14-7-12-9-16(4-5-21-12)22(3,19)20/h6,8,10,12H,4-5,7,9H2,1-3H3,(H,14,18)
• InChIKey: YVGHHVJQVBQKED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1693627
• LogD (pH = 7.4): -1.1693511
• Log P: -1.1693505
• 摩尔折射率: 92.7399 cm^3
• 极化性: 31.886559 Å^3
• 极化表面积: 93.53 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: 1
• Log P: -0.63
• LOG S: -2.38
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4