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

• ChemBase编号: 665806
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(OCC2)CCN(C)C)ccc1
• Canonical SMILES: CN(CCC1OCCN(C1)Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H30N4O/c1-16-12-17(2)24(21-16)19-7-5-6-18(13-19)14-23-10-11-25-20(15-23)8-9-22(3)4/h5-7,12-13,20H,8-11,14-15H2,1-4H3
• InChIKey: BAZSFEWFTWSRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine
• 别名: (2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

Provided by Chembridge

• LOG S: -2.33
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.94

JChem

• 摩尔折射率: 104.3328 cm^3
• 极化性: 40.542786 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8789248
• LogD (pH = 7.4): -0.010932388
• Log P: 2.2512634