{[2-(furan-2-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 446961
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1(c(c(cn1)C(NCc1c(c2occc2)cccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccccc1c1ccco1)C
• InChI: InChI=1S/C24H25N3O2/c1-17(25-15-19-7-4-5-8-22(19)24-9-6-14-29-24)23-16-26-27(18(23)2)20-10-12-21(28-3)13-11-20/h4-14,16-17,25H,15H2,1-3H3
• InChIKey: QUKLGAUAODKHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[2-(furan-2-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[2-(2-furyl)benzyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5201998
• LogD (pH = 7.4): 3.058746
• Log P: 4.5078235
• 摩尔折射率: 115.8391 cm^3
• 极化性: 46.208385 Å^3
• 极化表面积: 52.22 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: 1
• Log P: 4.47
• LOG S: -5.13
• 极化表面积: 52.22 Å^2
• 可自由旋转的化学键: 6