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

• ChemBase编号: 544278
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: n1(c(c(cn1)C(NCc1ccc(c2occc2)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H23N3O/c1-17(22-16-25-26(18(22)2)21-7-4-3-5-8-21)24-15-19-10-12-20(13-11-19)23-9-6-14-27-23/h3-14,16-17,24H,15H2,1-2H3
• InChIKey: VDIJBCSQRGFTFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8575089
• LogD (pH = 7.4): 3.5293255
• Log P: 4.6654944
• 摩尔折射率: 109.3759 cm^3
• 极化性: 43.738396 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.99
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6