2-{4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide

• ChemBase编号: 483819
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1[nH]c(c(c1CCC(=O)N1C(CC(=O)Nc2ccccc2)COCC1)C)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1n[nH]c(c1C)C)Nc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-14-15(2)22-23-18(14)8-9-20(26)24-10-11-27-13-17(24)12-19(25)21-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: QZNZVNFAQTZPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide
• IUPAC传统名: 2-{4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide
• 别名: 2-{4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-morpholinyl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.114322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5773805
• LogD (pH = 7.4): 1.5776165
• Log P: 1.5776196
• 摩尔折射率: 104.8427 cm^3
• 极化性: 39.216496 Å^3
• 极化表面积: 87.32 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: 1.98
• LOG S: -3.59
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6