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

• ChemBase编号: 818879
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H19N5O4/c1-10(17-19-15(22-26-17)7-8-25-2)18-16(24)14-9-13(20-21-14)11-3-5-12(23)6-4-11/h3-6,9-10,23H,7-8H2,1-2H3,(H,18,24)(H,20,21)
• InChIKey: PEMYSPUKHUUHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.144335
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6440943
• LogD (pH = 7.4): 1.6365556
• Log P: 1.6442134
• 摩尔折射率: 95.1699 cm^3
• 极化性: 36.09495 Å^3
• 极化表面积: 126.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.2
• 极化表面积: 126.16 Å^2
• 可自由旋转的化学键: 7