4-(4-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 572685
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(sc(nc1C)C)Cn1c(ncc1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nc(c(s1)Cn1ccnc1c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C20H21N3OS/c1-14-18(25-15(2)22-14)13-23-12-11-21-19(23)17-7-5-16(6-8-17)9-10-20(3,4)24/h5-8,11-12,24H,13H2,1-4H3
• InChIKey: JURZWNHTYNSPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6809688
• LogD (pH = 7.4): 3.2559514
• Log P: 3.2770083
• 摩尔折射率: 109.1532 cm^3
• 极化性: 38.767593 Å^3
• 极化表面积: 50.94 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: 3.42
• LOG S: -4.68
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5