1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(5-methylfuran-2-yl)-1H-imidazole

• ChemBase编号: 441795
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nccn1C(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H18N4O/c1-10-8-13(18-17-10)9-11(2)19-7-6-16-15(19)14-5-4-12(3)20-14/h4-8,11H,9H2,1-3H3,(H,17,18)
• InChIKey: YLMGCLLZYZVHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(5-methylfuran-2-yl)-1H-imidazole
• IUPAC传统名: 1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(5-methylfuran-2-yl)imidazole
• 别名: 3-methyl-5-{2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.167461
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8231105
• LogD (pH = 7.4): 1.9182152
• Log P: 1.9195932
• 摩尔折射率: 88.6049 cm^3
• 极化性: 29.575619 Å^3
• 极化表面积: 59.64 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: 1.85
• LOG S: -2.75
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4