2-methyl-4-(4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol

• ChemBase编号: 546315
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(ncc1)c1ccc(C#CC(O)(C)C)cc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C21H24N4O/c1-15-13-19(24-23-15)14-16(2)25-12-11-22-20(25)18-7-5-17(6-8-18)9-10-21(3,4)26/h5-8,11-13,16,26H,14H2,1-4H3,(H,23,24)
• InChIKey: JBBKMRKCSUYUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazol-2-yl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.697491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4615595
• LogD (pH = 7.4): 3.0416985
• Log P: 3.0634313
• 摩尔折射率: 112.5691 cm^3
• 极化性: 39.66028 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6