[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 378527
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: n1(c(c(cn1)C(NCc1cc2c(c(c1)OC)OCO2)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C25H25N3O3/c1-16(26-13-18-11-23(29-3)25-24(12-18)30-15-31-25)21-14-27-28(17(21)2)22-10-6-8-19-7-4-5-9-20(19)22/h4-12,14,16,26H,13,15H2,1-3H3
• InChIKey: AKTPTVWOLMGFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7651513
• LogD (pH = 7.4): 3.4859762
• Log P: 4.4130616
• 摩尔折射率: 120.5291 cm^3
• 极化性: 48.33199 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.94
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5