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

• ChemBase编号: 821851
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CCN1CCOCC1
• InChI: InChI=1S/C24H30N4O2/c1-26(12-13-28-14-16-29-17-15-28)18-21-19-27(2)25-24(21)20-8-10-23(11-9-20)30-22-6-4-3-5-7-22/h3-11,19H,12-18H2,1-2H3
• InChIKey: SYUFCFGBDRGJEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6027828
• LogD (pH = 7.4): 2.300618
• Log P: 3.6760097
• 摩尔折射率: 131.6027 cm^3
• 极化性: 47.958927 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: 4.42
• LOG S: -2.12
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8