4-{5-[1-(1-cyclopropanecarbonylpiperidin-3-yl)-1H-1,2,3-triazol-4-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 314520
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(nnn(c1)C1CN(C(=O)C2CC2)CCC1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)n1nnc(c1)c1ccc(s1)C#CC(O)(C)C)C1CC1
• InChI: InChI=1S/C20H24N4O2S/c1-20(2,26)10-9-16-7-8-18(27-16)17-13-24(22-21-17)15-4-3-11-23(12-15)19(25)14-5-6-14/h7-8,13-15,26H,3-6,11-12H2,1-2H3
• InChIKey: KQZURKYGEVCHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(1-cyclopropanecarbonylpiperidin-3-yl)-1H-1,2,3-triazol-4-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[1-(1-cyclopropanecarbonylpiperidin-3-yl)-1,2,3-triazol-4-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{1-[1-(cyclopropylcarbonyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.645705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8574378
• LogD (pH = 7.4): 2.8574386
• Log P: 2.8574388
• 摩尔折射率: 113.1621 cm^3
• 极化性: 40.94061 Å^3
• 极化表面积: 71.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.07
• 极化表面积: 71.25 Å^2