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

• ChemBase编号: 655685
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CCN1CCOCC1
• InChI: InChI=1S/C24H36N4O/c1-26(12-13-28-14-16-29-17-15-28)18-23-19-27(2)25-24(23)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h8-11,19-20H,3-7,12-18H2,1-2H3
• InChIKey: BDXHTXCJSPRQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-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): 1.2175509
• LogD (pH = 7.4): 2.9154158
• Log P: 4.290712
• 摩尔折射率: 131.5535 cm^3
• 极化性: 47.885605 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.24
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7