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

• ChemBase编号: 779166
• 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)c1ccc(cc1)O)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H17N5O3/c1-25(12-16-10-18(24-28-16)14-6-8-21-9-7-14)20(27)19-11-17(22-23-19)13-2-4-15(26)5-3-13/h2-11,26H,12H2,1H3,(H,22,23)
• InChIKey: XFXYMKVVIDEKBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0444422
• LogD (pH = 7.4): 2.0414476
• Log P: 2.0493567
• 摩尔折射率: 103.7792 cm^3
• 极化性: 40.837204 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.09
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5