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

• ChemBase编号: 385146
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C15H16N6O2/c1-10-12(8-21(3)18-10)15(22)20(2)9-13-17-14(19-23-13)11-4-6-16-7-5-11/h4-8H,9H2,1-3H3
• InChIKey: GZXMPEUBDZGNSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5990435
• LogD (pH = 7.4): 0.599728
• Log P: 0.59973675
• 摩尔折射率: 106.2346 cm^3
• 极化性: 31.314888 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.97
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4