1,5-dimethyl-4-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 377255
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)9-8-12-20-15-24(13-14-27-20)16-21-18(3)23(4)25(22(21)26)19-10-6-5-7-11-19/h5-7,10-11,17,20H,8-9,12-16H2,1-4H3
• InChIKey: QLGYFMUSOLKDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[2-(4-methylpentyl)-4-morpholinyl]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7126112
• LogD (pH = 7.4): 3.1834416
• Log P: 3.3838198
• 摩尔折射率: 110.6443 cm^3
• 极化性: 42.64606 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.6
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 6