1-ethyl-3,5-dimethyl-4-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1H-pyrazole

• ChemBase编号: 673241
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2oc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)Cn1ccnc1c1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C18H20N6O/c1-4-24-13(3)14(12(2)22-24)11-23-10-9-19-18(23)17-6-5-16(25-17)15-7-8-20-21-15/h5-10H,4,11H2,1-3H3,(H,20,21)
• InChIKey: CORRITFNTDJHBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1787226
• LogD (pH = 7.4): 2.2596498
• Log P: 2.2608023
• 摩尔折射率: 117.7369 cm^3
• 极化性: 37.347363 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: 1.63
• LOG S: -3.04
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5