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

• ChemBase编号: 448996
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)CCN1CCOCC1
• InChI: InChI=1S/C24H29FN4O/c1-19-5-3-8-23(15-19)29-18-21(24(26-29)20-6-4-7-22(25)16-20)17-27(2)9-10-28-11-13-30-14-12-28/h3-8,15-16,18H,9-14,17H2,1-2H3
• InChIKey: KYYXXHUFZLDFKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.4898043
• 摩尔折射率: 120.0778 cm^3
• 极化性: 47.54531 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4450921
• LogD (pH = 7.4): 3.1557364

Provided by Chembridge

• Log P: 4.95
• LOG S: -3.44
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0