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

• ChemBase编号: 852449
• 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(NCc1cc(OCC)ccc1)C)C)c1ccccc1
• Canonical SMILES: CCOc1cccc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O/c1-4-25-20-12-8-9-18(13-20)14-22-16(2)21-15-23-24(17(21)3)19-10-6-5-7-11-19/h5-13,15-16,22H,4,14H2,1-3H3
• InChIKey: LKKNAWQEOZMPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(3-ethoxyphenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (3-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): 1.3526922
• LogD (pH = 7.4): 3.0261047
• Log P: 4.1571593
• 摩尔折射率: 103.0606 cm^3
• 极化性: 40.222504 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