2-methyl-4-(5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 559961
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(n(ccn1)C[C@H]1OCCC1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nccn1C[C@@H]1CCCO1)(O)C
• InChI: InChI=1S/C17H20N2O2S/c1-17(2,20)8-7-14-5-6-15(22-14)16-18-9-10-19(16)12-13-4-3-11-21-13/h5-6,9-10,13,20H,3-4,11-12H2,1-2H3/t13-/m0/s1
• InChIKey: JGELBVPSMMTKIW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{1-[(2S)-oxolan-2-ylmethyl]imidazol-2-yl}thiophen-2-yl)but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}-2-thienyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.646279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5707622
• LogD (pH = 7.4): 2.8301146
• Log P: 2.8350446
• 摩尔折射率: 95.4446 cm^3
• 极化性: 33.89499 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.14
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5