2-methyl-4-{4-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 622738
• 分子式: C28H29N3O
• 平均质量: 423.54936
• 单一同位素质量: 423.23106256
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H29N3O/c1-20(29-18-23-14-12-22(13-15-23)16-17-28(3,4)32)26-19-30-31(21(26)2)27-11-7-9-24-8-5-6-10-25(24)27/h5-15,19-20,29,32H,18H2,1-4H3
• InChIKey: IDMJAKZYPCPZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{4-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}amino)methyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-{4-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4979036
• LogD (pH = 7.4): 4.146494
• Log P: 5.3511453
• 摩尔折射率: 129.8038 cm^3
• 极化性: 52.176376 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -7.45
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7