3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 596223
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CCC(=O)NCc1cc(n2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cccc(c1)n1cccn1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(10-11-20-24-21(25-28-20)17-7-2-1-3-8-17)22-15-16-6-4-9-18(14-16)26-13-5-12-23-26/h1-9,12-14H,10-11,15H2,(H,22,27)
• InChIKey: CNWPBFJWVKVABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.104314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3159761
• LogD (pH = 7.4): 3.3160326
• Log P: 3.3160334
• 摩尔折射率: 117.1124 cm^3
• 极化性: 40.955452 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.49
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7