1-(3-fluorophenyl)-4-(1H-imidazol-2-yl)-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase编号: 450430
• 分子式: C17H13FN4O
• 平均质量: 308.3097232
• 单一同位素质量: 308.10733928
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)c1ncc[nH]1
• Canonical SMILES: Fc1cccc(c1)n1nc(c(c1)c1[nH]ccn1)c1ccc(o1)C
• InChI: InChI=1S/C17H13FN4O/c1-11-5-6-15(23-11)16-14(17-19-7-8-20-17)10-22(21-16)13-4-2-3-12(18)9-13/h2-10H,1H3,(H,19,20)
• InChIKey: BKSBYFUOLIXDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-(1H-imidazol-2-yl)-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 1-(3-fluorophenyl)-4-(1H-imidazol-2-yl)-3-(5-methylfuran-2-yl)pyrazole
• 别名: 1-(3-fluorophenyl)-4-(1H-imidazol-2-yl)-3-(5-methyl-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.907851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0152977
• LogD (pH = 7.4): 3.3920405
• Log P: 3.4009502
• 摩尔折射率: 94.9973 cm^3
• 极化性: 33.74055 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.55
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 3