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

• ChemBase编号: 785961
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O4S/c1-4-5-11-8-13(17(2)16-11)14(19)15-9-12-10-18(6-7-22-12)23(3,20)21/h8,12H,4-7,9-10H2,1-3H3,(H,15,19)
• InChIKey: YACDUVNRQVFHGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7463502
• LogD (pH = 7.4): -0.74625885
• Log P: -0.74625766
• 摩尔折射率: 97.2694 cm^3
• 极化性: 33.63645 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.5
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5