2-ethoxy-6-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 658669
• 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(NCc1c(c(OCC)ccc1)O)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOc1cccc(c1O)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H27N3O2/c1-4-30-24-14-8-11-20(25(24)29)15-26-17(2)22-16-27-28(18(22)3)23-13-7-10-19-9-5-6-12-21(19)23/h5-14,16-17,26,29H,4,15H2,1-3H3
• InChIKey: XFDRSUJNICMAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 2-ethoxy-6-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}amino)methyl]phenol
• 别名: 2-ethoxy-6-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.584407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8135872
• LogD (pH = 7.4): 3.2831888
• Log P: 4.2729445
• 摩尔折射率: 121.4917 cm^3
• 极化性: 48.36281 Å^3
• 极化表面积: 59.31 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: 2
• Log P: 4.08
• LOG S: -5.5
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5