3,5-dimethyl-1-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}propyl)-1H-pyrazole

• ChemBase编号: 363408
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n(C(Cn2nc(cc2C)C)C)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1ccnc1c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H20N6O/c1-12-10-13(2)24(22-12)11-14(3)23-9-8-19-18(23)17-5-4-16(25-17)15-6-7-20-21-15/h4-10,14H,11H2,1-3H3,(H,20,21)
• InChIKey: ZDPQYICJOPEBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}propyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}propyl)pyrazole
• 别名: 3,5-dimethyl-1-(2-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}propyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.106867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3146434
• LogD (pH = 7.4): 2.3966503
• Log P: 2.397817
• 摩尔折射率: 116.8835 cm^3
• 极化性: 37.34878 Å^3
• 极化表面积: 77.46 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.33
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5