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

• ChemBase编号: 660707
• 分子式: C24H24ClN3O2
• 平均质量: 421.91926
• 单一同位素质量: 421.1557047
• SMILES: n1(c(c(cn1)C(NCc1c(cc(c(c1)OC)O)Cl)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc3c2cccc3)C)c(cc1O)Cl
• InChI: InChI=1S/C24H24ClN3O2/c1-15(26-13-18-11-24(30-3)23(29)12-21(18)25)20-14-27-28(16(20)2)22-10-6-8-17-7-4-5-9-19(17)22/h4-12,14-15,26,29H,13H2,1-3H3
• InChIKey: UCJXLNZNUJUUNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.186924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.846788
• LogD (pH = 7.4): 4.5473027
• Log P: 4.854434
• 摩尔折射率: 121.5479 cm^3
• 极化性: 48.324306 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: 4.54
• LOG S: -5.41
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5