3-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 597457
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: n1(c(c(cn1)C(NCc1cc(O)ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1cccc(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H23N3O/c1-16(24-14-18-7-5-10-20(27)13-18)22-15-25-26(17(22)2)23-12-6-9-19-8-3-4-11-21(19)23/h3-13,15-16,24,27H,14H2,1-2H3
• InChIKey: DEPZZGYRLLWCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 3-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}amino)methyl]phenol
• 别名: 3-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.453875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.04689
• LogD (pH = 7.4): 3.7699325
• Log P: 4.4341593
• 摩尔折射率: 110.2799 cm^3
• 极化性: 44.04689 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: 3.76
• LOG S: -5.07
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5