4-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 543934
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(n(nc1)C)C)CN(Cc1sc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H23N3OS/c1-13-14(10-18-20(13)5)11-19(4)12-16-7-6-15(22-16)8-9-17(2,3)21/h6-7,10,21H,11-12H2,1-5H3
• InChIKey: BEZGPDSIPNCKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5464868
• LogD (pH = 7.4): 2.2481372
• Log P: 2.7155037
• 摩尔折射率: 101.4452 cm^3
• 极化性: 34.67766 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.77
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6