4-methoxy-2-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 404231
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1(c(c(cn1)C(NCc1c(ccc(c1)OC)O)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(c(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C)O
• InChI: InChI=1S/C24H25N3O2/c1-16(25-14-19-13-20(29-3)11-12-24(19)28)22-15-26-27(17(22)2)23-10-6-8-18-7-4-5-9-21(18)23/h4-13,15-16,25,28H,14H2,1-3H3
• InChIKey: YPJJHCUEKOYUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 4-methoxy-2-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}amino)methyl]phenol
• 别名: 4-methoxy-2-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.537687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4638962
• LogD (pH = 7.4): 2.94122
• Log P: 3.895262
• 摩尔折射率: 116.7431 cm^3
• 极化性: 46.513607 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.77
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5