{2-ethoxy-5-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}methanol

• ChemBase编号: 352439
• 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)OCC)CO)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOc1ccc(cc1CO)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C26H29N3O2/c1-4-31-26-13-12-20(14-22(26)17-30)15-27-18(2)24-16-28-29(19(24)3)25-11-7-9-21-8-5-6-10-23(21)25/h5-14,16,18,27,30H,4,15,17H2,1-3H3
• InChIKey: CNJPFPVCXHCFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5709952
• LogD (pH = 7.4): 3.2426715
• Log P: 4.3792863
• 摩尔折射率: 126.3267 cm^3
• 极化性: 50.21764 Å^3
• 极化表面积: 59.31 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: 2
• Log P: 3.83
• LOG S: -5.74
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6