[(4-ethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 851722
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(c(c(cn1)C(NCc1ccc(cc1)OCC)C)C)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O/c1-4-25-20-12-10-18(11-13-20)14-22-16(2)21-15-23-24(17(21)3)19-8-6-5-7-9-19/h5-13,15-16,22H,4,14H2,1-3H3
• InChIKey: QOXAGLXDLLSOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(4-ethoxyphenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (4-ethoxybenzyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3144197
• LogD (pH = 7.4): 2.9688728
• Log P: 4.1571593
• 摩尔折射率: 103.0606 cm^3
• 极化性: 40.22247 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.03
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5