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

• ChemBase编号: 534078
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: n1(c(c(cn1)C(NCc1c(c2oc(cc2)C)cccc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C24H25N3O/c1-17-13-14-24(28-17)22-12-8-7-9-20(22)15-25-18(2)23-16-26-27(19(23)3)21-10-5-4-6-11-21/h4-14,16,18,25H,15H2,1-3H3
• InChIKey: OYDBGGNDSNPHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-(5-methylfuran-2-yl)phenyl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[2-(5-methylfuran-2-yl)phenyl]methyl})amine
• 别名: N-[2-(5-methyl-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): 1.8752476
• LogD (pH = 7.4): 3.4112825
• Log P: 4.865056
• 摩尔折射率: 114.5256 cm^3
• 极化性: 45.504234 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: 4.72
• LOG S: -5.42
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6