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

• ChemBase编号: 472577
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1(c(ncc1)c1ccc(C#CC(O)(C)C)cc1)c1cc(c2nnn[nH]2)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1ccc(cc1)C#CC(O)(C)C)c1nnn[nH]1
• InChI: InChI=1S/C22H20N6O/c1-15-4-7-18(20-24-26-27-25-20)14-19(15)28-13-12-23-21(28)17-8-5-16(6-9-17)10-11-22(2,3)29/h4-9,12-14,29H,1-3H3,(H,24,25,26,27)
• InChIKey: HMEZGPYBLDGSOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.29394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4378312
• LogD (pH = 7.4): 2.3494978
• Log P: 2.525209
• 摩尔折射率: 143.0162 cm^3
• 极化性: 43.51016 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 5.11
• LOG S: -6.37
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5