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

• ChemBase编号: 610835
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n(Cc2onc(c2)CCC)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CCCc1noc(c1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H17N5O2/c1-2-3-12-10-13(24-21-12)11-22-9-8-18-17(22)16-5-4-15(23-16)14-6-7-19-20-14/h4-10H,2-3,11H2,1H3,(H,19,20)
• InChIKey: LEMVPSYHJMNSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6284523
• LogD (pH = 7.4): 2.7051327
• Log P: 2.706224
• 摩尔折射率: 99.4826 cm^3
• 极化性: 34.838467 Å^3
• 极化表面积: 85.67 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.93
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 6