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

• ChemBase编号: 780101
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H15N5O4/c1-25-12-5-2-4-11(8-12)16-13(9-20-22-16)17(24)19-10-15-21-18(27-23-15)14-6-3-7-26-14/h2-9H,10H2,1H3,(H,19,24)(H,20,22)
• InChIKey: DGSZNZGLWUHFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.717094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2651317
• LogD (pH = 7.4): 2.263111
• Log P: 2.2651815
• 摩尔折射率: 107.1798 cm^3
• 极化性: 37.17609 Å^3
• 极化表面积: 119.07 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: 2
• Log P: 1.43
• LOG S: -3.08
• 极化表面积: 119.07 Å^2
• 可自由旋转的化学键: 6