[(2,5-dimethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 490215
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(c(cn1)C(NCc1c(ccc(c1)OC)OC)C)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CNC(c1cnn(c1C)c1ccccc1)C)OC
• InChI: InChI=1S/C21H25N3O2/c1-15(22-13-17-12-19(25-3)10-11-21(17)26-4)20-14-23-24(16(20)2)18-8-6-5-7-9-18/h5-12,14-15,22H,13H2,1-4H3
• InChIKey: WIYJVPBTERMQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2,5-dimethoxyphenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (2,5-dimethoxybenzyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

Provided by Chembridge

• Log P: 3.26
• LOG S: -4.41
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 104.7752 cm^3
• 极化性: 40.864124 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2490656
• LogD (pH = 7.4): 2.9793136
• Log P: 3.6426802