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

• ChemBase编号: 759022
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(ncc(c1)C(=O)NCc1nc(on1)C1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O4/c1-25-14-6-3-2-5-13(14)23-11-12(9-20-23)17(24)19-10-16-21-18(27-22-16)15-7-4-8-26-15/h2-3,5-6,9,11,15H,4,7-8,10H2,1H3,(H,19,24)
• InChIKey: QGBQLIRJXNCIOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.884723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3295516
• LogD (pH = 7.4): 1.3295554
• Log P: 1.3295568
• 摩尔折射率: 97.7778 cm^3
• 极化性: 36.70659 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 0.9
• LOG S: -2.66
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6