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

• ChemBase编号: 634741
• 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(NCc1cc(c(cc1)OC)O)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1O)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-16(25-14-18-11-12-24(29-3)23(28)13-18)21-15-26-27(17(21)2)22-10-6-8-19-7-4-5-9-20(19)22/h4-13,15-16,25,28H,14H2,1-3H3
• InChIKey: BISQMHVHMLAKJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9437433
• LogD (pH = 7.4): 3.6747375
• Log P: 4.371519
• 摩尔折射率: 116.7431 cm^3
• 极化性: 46.515903 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: 3.61
• LOG S: -4.99
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5