2-{3,5-dimethyl-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 683899
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1(c2c(nn(c2C)CCO)C)c(c2c(nc[nH]2)C)ncc1
• Canonical SMILES: OCCn1nc(c(c1C)n1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C14H18N6O/c1-9-12(17-8-16-9)14-15-4-5-19(14)13-10(2)18-20(6-7-21)11(13)3/h4-5,8,21H,6-7H2,1-3H3,(H,16,17)
• InChIKey: BGBZMRMWEUZLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3,5-dimethyl-4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]pyrazol-1-yl}ethanol
• 别名: 2-[3,5-dimethyl-4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.105513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6627288
• LogD (pH = 7.4): -0.24692209
• Log P: -0.23722863
• 摩尔折射率: 111.4687 cm^3
• 极化性: 30.815302 Å^3
• 极化表面积: 84.55 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.73
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 4