3-methyl-5-(4-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}phenyl)-4H-1,2,4-triazole

• ChemBase编号: 479665
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C19H21N7/c1-12(2)10-15-11-17(24-23-15)19-20-8-9-26(19)16-6-4-14(5-7-16)18-21-13(3)22-25-18/h4-9,11-12H,10H2,1-3H3,(H,23,24)(H,21,22,25)
• InChIKey: PGTJAJXARSLAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(4-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(4-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}phenyl)-4H-1,2,4-triazole
• 别名: 3-{4-[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.682249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9154027
• LogD (pH = 7.4): 2.9727643
• Log P: 2.9737997
• 摩尔折射率: 133.96 cm^3
• 极化性: 39.76543 Å^3
• 极化表面积: 88.07 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.94
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5