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

• ChemBase编号: 512205
• 分子式: C26H27N3OS
• 平均质量: 429.57708
• 单一同位素质量: 429.1874835
• SMILES: n1(c(c(cn1)C(NCc1sc(C#CC(O)(C)C)cc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C26H27N3OS/c1-18(27-16-22-13-12-21(31-22)14-15-26(3,4)30)24-17-28-29(19(24)2)25-11-7-9-20-8-5-6-10-23(20)25/h5-13,17-18,27,30H,16H2,1-4H3
• InChIKey: YFEFOIKEFANGLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8653245
• LogD (pH = 7.4): 4.5988274
• Log P: 5.3964663
• 摩尔折射率: 126.4778 cm^3
• 极化性: 50.75257 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: 3.82
• LOG S: -7.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7