4-methyl-5-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 552230
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(c2c(nc[nH]2)C)n(C(Cc2[nH]nc(c2)C)C)ccn1
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C14H18N6/c1-9-6-12(19-18-9)7-10(2)20-5-4-15-14(20)13-11(3)16-8-17-13/h4-6,8,10H,7H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: YEWLZAZQHARZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 4-methyl-5-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazol-2-yl}-1H-imidazole
• 别名: 5'-methyl-1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.185661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.027765622
• LogD (pH = 7.4): 0.57889706
• Log P: 0.59268653
• 摩尔折射率: 88.4881 cm^3
• 极化性: 29.511631 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.56
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4