{[4-methoxy-3-(methoxymethyl)phenyl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 712986
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)COC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COCc1cc(CNC(c2cnn(c2C)c2cccc3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C26H29N3O2/c1-18(27-15-20-12-13-26(31-4)22(14-20)17-30-3)24-16-28-29(19(24)2)25-11-7-9-21-8-5-6-10-23(21)25/h5-14,16,18,27H,15,17H2,1-4H3
• InChIKey: ZYOKHRHTMFLMJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.856521
• LogD (pH = 7.4): 3.5278332
• Log P: 4.665605
• 摩尔折射率: 126.3293 cm^3
• 极化性: 50.293896 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.94
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6