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

• ChemBase编号: 537201
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H17N5O2/c1-25(13-16-11-18(24-27-16)15-7-9-21-10-8-15)20(26)19-12-17(22-23-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23)
• InChIKey: KKDNAWFLGXYCJQ-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-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-phenyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-phenyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.373849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.348053
• LogD (pH = 7.4): 2.3483856
• Log P: 2.352922
• 摩尔折射率: 101.7983 cm^3
• 极化性: 40.24716 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.21
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5