{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 664728
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CCN1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CCN1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-26(11-12-27-13-15-30-16-14-27)18-21-19-28(22-8-4-3-5-9-22)25-24(21)20-7-6-10-23(17-20)29-2/h3-10,17,19H,11-16,18H2,1-2H3
• InChIKey: XSPLBICMFOKPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6312389
• LogD (pH = 7.4): 2.3418589
• Log P: 3.6760097
• 摩尔折射率: 121.2834 cm^3
• 极化性: 48.685272 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -2.24
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7