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

• ChemBase编号: 664779
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O4/c24-14-5-2-1-4-11(14)12-10-13(22-21-12)17(25)19-8-7-16-20-18(27-23-16)15-6-3-9-26-15/h1-2,4-5,10,15,24H,3,6-9H2,(H,19,25)(H,21,22)
• InChIKey: LFKGRMFOOXKVSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816489
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6692865
• LogD (pH = 7.4): 1.6533306
• Log P: 1.6695029
• 摩尔折射率: 97.9623 cm^3
• 极化性: 37.293114 Å^3
• 极化表面积: 126.16 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: -1.16
• LOG S: -1.63
• 极化表面积: 126.16 Å^2
• 可自由旋转的化学键: 6