4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide

• ChemBase编号: 631244
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(nc(on1)CCCC(=O)NC(c1c(n2nccc2)cccc1)C)c1occc1
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H21N5O3/c1-15(16-7-2-3-8-17(16)26-13-6-12-22-26)23-19(27)10-4-11-20-24-21(25-29-20)18-9-5-14-28-18/h2-3,5-9,12-15H,4,10-11H2,1H3,(H,23,27)
• InChIKey: UYNCQIGLRKSWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.781506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2023063
• LogD (pH = 7.4): 3.2023623
• Log P: 3.202363
• 摩尔折射率: 118.5231 cm^3
• 极化性: 41.529003 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.1
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 8