1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 368336
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(c2n(ccn2)CCn2nc(cc2C)C)c(nc[nH]1)C
• Canonical SMILES: Cc1cc(n(n1)CCn1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C14H18N6/c1-10-8-11(2)20(18-10)7-6-19-5-4-15-14(19)13-12(3)16-9-17-13/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
• InChIKey: MEADGHREWARSRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.025804816
• LogD (pH = 7.4): 0.58259094
• Log P: 0.5966358
• 摩尔折射率: 99.1685 cm^3
• 极化性: 29.43231 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 1.7
• LOG S: -2.62
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4