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

• ChemBase编号: 567202
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c1(n(cnc1c1ccccc1)C[C@H]1OCCC1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1n(cnc1c1ccccc1)C[C@@H]1CCCO1)(O)C
• InChI: InChI=1S/C23H24N2O2S/c1-23(2,26)13-12-19-10-11-20(28-19)22-21(17-7-4-3-5-8-17)24-16-25(22)15-18-9-6-14-27-18/h3-5,7-8,10-11,16,18,26H,6,9,14-15H2,1-2H3/t18-/m0/s1
• InChIKey: WLFDWGAFPLVLFP-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3064623
• LogD (pH = 7.4): 4.4090586
• Log P: 4.4105763
• 摩尔折射率: 110.1209 cm^3
• 极化性: 45.546364 Å^3
• 极化表面积: 47.28 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: 3.24
• LOG S: -4.83
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6