3-(5-methylfuran-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 850574
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N6O3/c1-11-4-5-15(26-11)13-9-14(23-22-13)18(25)20-8-6-16-21-17(24-27-16)12-3-2-7-19-10-12/h2-5,7,9-10H,6,8H2,1H3,(H,20,25)(H,22,23)
• InChIKey: NKQXDWVQYMJXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4443755
• LogD (pH = 7.4): 1.4295512
• Log P: 1.4504315
• 摩尔折射率: 108.4121 cm^3
• 极化性: 37.360977 Å^3
• 极化表面积: 122.73 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: 7
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.05
• 极化表面积: 122.73 Å^2
• 可自由旋转的化学键: 6