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

• ChemBase编号: 485492
• 分子式: C23H22ClN3O
• 平均质量: 391.89328
• 单一同位素质量: 391.14514002
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)O)Cl)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C23H22ClN3O/c1-15(25-13-17-10-11-23(28)21(24)12-17)20-14-26-27(16(20)2)22-9-5-7-18-6-3-4-8-19(18)22/h3-12,14-15,25,28H,13H2,1-2H3
• InChIKey: QNDVWDWMDODNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6151967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5995915
• LogD (pH = 7.4): 4.1646523
• Log P: 4.391751
• 摩尔折射率: 115.0847 cm^3
• 极化性: 45.852753 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.44
• LOG S: -5.75
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5