[(3,5-dimethoxyphenyl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 753063
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1(c(c(cn1)C(NCc1cc(cc(c1)OC)OC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc3c2cccc3)C)cc(c1)OC
• InChI: InChI=1S/C25H27N3O2/c1-17(26-15-19-12-21(29-3)14-22(13-19)30-4)24-16-27-28(18(24)2)25-11-7-9-20-8-5-6-10-23(20)25/h5-14,16-17,26H,15H2,1-4H3
• InChIKey: AYWYSQZEIGUNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: (3,5-dimethoxybenzyl){1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9227128
• LogD (pH = 7.4): 3.6297941
• Log P: 4.632157
• 摩尔折射率: 121.2254 cm^3
• 极化性: 48.436386 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.45
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5