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

• ChemBase编号: 784294
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H16N6O2/c1-25(12-17-21-18(24-27-17)14-9-5-6-10-20-14)19(26)16-11-15(22-23-16)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: XNNOTTKKYKGKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6701548
• LogD (pH = 7.4): 2.6657557
• Log P: 2.6702302
• 摩尔折射率: 110.6968 cm^3
• 极化性: 38.700367 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5