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

• ChemBase编号: 541256
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)c1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O2/c1-25(12-17-21-18(24-27-17)14-8-5-9-20-11-14)19(26)16-10-15(22-23-16)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: RKFYDILCISNLPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.03586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2773273
• LogD (pH = 7.4): 2.2820687
• Log P: 2.283117
• 摩尔折射率: 111.0688 cm^3
• 极化性: 38.68766 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: 1.68
• LOG S: -3.26
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5