[(4-methoxynaphthalen-1-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 371110
• 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(NCc1c2c(c(cc1)OC)cccc2)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C25H27N3O2/c1-17(24-16-27-28(18(24)2)20-10-12-21(29-3)13-11-20)26-15-19-9-14-25(30-4)23-8-6-5-7-22(19)23/h5-14,16-17,26H,15H2,1-4H3
• InChIKey: QTWGNFKCFSXUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxynaphthalen-1-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(4-methoxynaphthalen-1-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(4-methoxy-1-naphthyl)methyl]-1-[1-(4-methoxyphenyl)-5-methyl-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): 1.623466
• LogD (pH = 7.4): 3.1364396
• Log P: 4.632157
• 摩尔折射率: 121.2254 cm^3
• 极化性: 48.435368 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: 4.59
• LOG S: -5.42
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5