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

• ChemBase编号: 673487
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O3/c26-13-6-4-12(5-7-13)15-11-16(24-23-15)19(27)21-10-8-17-22-18(25-28-17)14-3-1-2-9-20-14/h1-7,9,11,26H,8,10H2,(H,21,27)(H,23,24)
• InChIKey: NLXBLCDCCRCUJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.14993
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3458548
• LogD (pH = 7.4): 2.3384113
• Log P: 2.345973
• 摩尔折射率: 112.4804 cm^3
• 极化性: 39.311657 Å^3
• 极化表面积: 129.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.74
• 极化表面积: 129.82 Å^2
• 可自由旋转的化学键: 6