3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide

• ChemBase编号: 654379
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)CCc1n[nH]c(c1C)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S/c1-10-11(2)16-17-13(10)4-5-14(19)15-8-12-9-18(6-7-22-12)23(3,20)21/h12H,4-9H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: TXIRVVTVNIAILK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0550158
• LogD (pH = 7.4): -1.0547799
• Log P: -1.0547768
• 摩尔折射率: 86.776 cm^3
• 极化性: 33.837437 Å^3
• 极化表面积: 104.39 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: 2
• Log P: -0.65
• LOG S: -2.47
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5