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

• ChemBase编号: 331885
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C20H17N5O3/c1-25(12-13-10-17(24-28-13)15-7-4-5-9-21-15)20(27)18-11-16(22-23-18)14-6-2-3-8-19(14)26/h2-11,26H,12H2,1H3,(H,22,23)
• InChIKey: DIVBHBCTBKATEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.4185147
• Log P: 2.435207
• 摩尔折射率: 103.4072 cm^3
• 极化性: 40.85302 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.802495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4349756

Provided by Chembridge

• Log P: -0.9
• LOG S: -1.9
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2