1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole

• ChemBase编号: 681592
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n(Cc2n(cnc2)CC(C)C)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CC(Cn1cncc1Cn1ccnc1c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H20N6O/c1-13(2)10-24-12-19-9-14(24)11-23-8-7-20-18(23)17-4-3-16(25-17)15-5-6-21-22-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)
• InChIKey: WLWBDIXNHGIXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole
• IUPAC传统名: 1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazole
• 别名: 3-(5-{1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.106596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8009866
• LogD (pH = 7.4): 2.3320968
• Log P: 2.414713
• 摩尔折射率: 105.8169 cm^3
• 极化性: 37.514385 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 6