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

• ChemBase编号: 730517
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1c[nH]nc1c1cccc(c1)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-11(2)8-16-22-19(26-24-16)13(4)21-18(25)15-10-20-23-17(15)14-7-5-6-12(3)9-14/h5-7,9-11,13H,8H2,1-4H3,(H,20,23)(H,21,25)
• InChIKey: PDAYGJDZMPIJES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.887657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9637282
• LogD (pH = 7.4): 3.9623735
• Log P: 3.9637728
• 摩尔折射率: 100.9764 cm^3
• 极化性: 38.357513 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6