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

• ChemBase编号: 661799
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H17N5O4/c1-24-9-14-18-15(25-21-14)6-7-17-16(23)13-8-12(19-20-13)10-2-4-11(22)5-3-10/h2-5,8,22H,6-7,9H2,1H3,(H,17,23)(H,19,20)
• InChIKey: NPIAYIOZVSIZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{2-[3-(methoxymethyl)-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): 1.1195993
• LogD (pH = 7.4): 1.112156
• Log P: 1.1197176
• 摩尔折射率: 90.676 cm^3
• 极化性: 34.337753 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: -0.74
• LOG S: -1.8
• 极化表面积: 126.16 Å^2
• 可自由旋转的化学键: 7