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

• ChemBase编号: 566906
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H18N6O2/c1-3-4-12-9-13(20-19-12)16(23)22(2)10-14-18-15(21-24-14)11-5-7-17-8-6-11/h5-9H,3-4,10H2,1-2H3,(H,19,20)
• InChIKey: AJWNVSABGJCVJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5082933
• LogD (pH = 7.4): 1.5071582
• Log P: 1.5089865
• 摩尔折射率: 100.124 cm^3
• 极化性: 33.22662 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.26
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6