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

• ChemBase编号: 838092
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(c2n(ccn2)CCCn2nc(cc2C)C)c(nc[nH]1)C
• Canonical SMILES: Cc1cc(n(n1)CCCn1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C15H20N6/c1-11-9-12(2)21(19-11)7-4-6-20-8-5-16-15(20)14-13(3)17-10-18-14/h5,8-10H,4,6-7H2,1-3H3,(H,17,18)
• InChIKey: QEACUBUPMRPKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.081188306
• LogD (pH = 7.4): 0.6423553
• Log P: 0.6565955
• 摩尔折射率: 104.0339 cm^3
• 极化性: 31.27337 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.91
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5