3-methyl-N-(2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

• ChemBase编号: 459552
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1([nH]nc(c1)C)CN1CC(OCC1)CCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCC1OCCN(C1)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)8-16(21)17-5-4-15-11-20(6-7-22-15)10-14-9-13(3)18-19-14/h8-9,15H,4-7,10-11H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: ISIJJBHJUCYLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-(2-{4-[(5-methyl-2H-pyrazol-3-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• 别名: 3-methyl-N-(2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

理论计算性质

JChem

• Acid pKa: 14.570319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.009657068
• LogD (pH = 7.4): 0.56408477
• Log P: 0.5795763
• 摩尔折射率: 88.364 cm^3
• 极化性: 33.454853 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6