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

• ChemBase编号: 338803
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: c1(c2c(nc[nH]2)C)n(C(c2cn(nc2)C)C)ccn1
• Canonical SMILES: Cn1ncc(c1)C(n1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C13H16N6/c1-9-12(16-8-15-9)13-14-4-5-19(13)10(2)11-6-17-18(3)7-11/h4-8,10H,1-3H3,(H,15,16)
• InChIKey: QLNAONORZHBMPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.178661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.094395764
• LogD (pH = 7.4): 0.59185296
• Log P: 0.60503155
• 摩尔折射率: 94.3697 cm^3
• 极化性: 27.748014 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.57
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3