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

• ChemBase编号: 400079
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H16N6O2/c1-25(12-16-22-18(24-27-16)14-7-9-20-10-8-14)19(26)15-11-21-23-17(15)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,23)
• InChIKey: LHAVSCWKNDSGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.785419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4069116
• LogD (pH = 7.4): 2.407305
• Log P: 2.4074895
• 摩尔折射率: 111.1913 cm^3
• 极化性: 38.690434 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: 1.5
• LOG S: -3.11
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5