1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 320878
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C15H26N4O2/c1-18(2)7-6-14-12-19(8-9-21-14)15(20)5-3-4-13-10-16-17-11-13/h10-11,14H,3-9,12H2,1-2H3,(H,16,17)
• InChIKey: UWUHLLGTFCQANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: N,N-dimethyl-2-{4-[4-(1H-pyrazol-4-yl)butanoyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.318203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.897339
• LogD (pH = 7.4): -1.3701373
• Log P: 0.36459583
• 摩尔折射率: 83.4998 cm^3
• 极化性: 31.940447 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7