4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 545215
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n1c(n(nc1c1ccncc1)CCc1[nH]cnc1)Cc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Cc1nc(nn1CCc1[nH]cnc1)c1ccncc1)C
• InChI: InChI=1S/C18H20N8/c1-12-16(13(2)24-23-12)9-17-22-18(14-3-6-19-7-4-14)25-26(17)8-5-15-10-20-11-21-15/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: MVUSSFWFUGYRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(3H-imidazol-4-yl)ethyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 13.429335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25446552
• LogD (pH = 7.4): 0.784232
• Log P: 0.9619764
• 摩尔折射率: 122.2912 cm^3
• 极化性: 37.254818 Å^3
• 极化表面积: 100.96 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.75
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 6