potassium 5-[2-(4-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)phenyl]-1H-1,2,3,4-tetrazol-1-ide

• ChemBase编号: 124977
• 分子式: C22H22ClKN6O
• 平均质量: 461.00098
• 单一同位素质量: 460.11806871
• SMILES: n1(c(c(nc1CCCC)Cl)CO)Cc1ccc(c2c(c3[n-]nnn3)cccc2)cc1.[K+]
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1[n-]nnn1)CO)Cl.[K+]
• InChI: InChI=1S/C22H22ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;/q-1;+1
• InChIKey: OXCMYAYHXIHQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: potassium 5-[2-(4-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)phenyl]-1H-1,2,3,4-tetrazol-1-ide
• IUPAC传统名: potassium 5-[2-(4-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}phenyl)phenyl]-1H-1,2,3,4-tetrazol-1-ide; potassium 5-[2-(4-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)phenyl]-1H-1,2,3,4-tetrazol-1-ide
• 别名: potassium 5-(4'-((2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-yl)tetrazol-1-ide; Cozaar; Losartan Potassium

登记号

• CAS号: 124750-99-8
• PubChem SID: 162219330
• PubChem CID: 11751549

理论计算性质

• Acid pKa: 4.288871
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.288697
• LogD (pH = 7.4): 2.8201647
• Log P: 3.9572647
• 摩尔折射率: 132.4603 cm^3
• 极化性: 46.18671 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Angiotensin II AT1-receptor antagonist

产品相关信息

• 成盐信息: K+
• 应用领域: Orally active antihypertensive agent; Used in the treatment of congestive heart failure

参考文献

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