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

• ChemBase编号: 674866
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1(c(c(cn1)C(NCc1sc(C#CC(O)(C)C)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H25N3OS/c1-16(21-15-24-25(17(21)2)18-8-6-5-7-9-18)23-14-20-11-10-19(27-20)12-13-22(3,4)26/h5-11,15-16,23,26H,14H2,1-4H3
• InChIKey: DSMLBFWCFFPSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({[1-(5-methyl-1-phenyl-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-phenylpyrazol-4-yl)ethyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-[5-({[1-(5-methyl-1-phenyl-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): 1.8755583
• LogD (pH = 7.4): 3.609049
• Log P: 4.406989
• 摩尔折射率: 110.0276 cm^3
• 极化性: 43.196293 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -6.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7