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

• ChemBase编号: 765284
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CCC(=O)NC(c1n(ncc1)C)CC)c1ccccc1
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-3-14(15-11-12-19-23(15)2)20-16(24)9-10-17-21-18(22-25-17)13-7-5-4-6-8-13/h4-8,11-12,14H,3,9-10H2,1-2H3,(H,20,24)
• InChIKey: TUKPVFGKZMBCKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.443686
• LogD (pH = 7.4): 2.4437866
• Log P: 2.4437883
• 摩尔折射率: 116.4744 cm^3
• 极化性: 36.137924 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: 1.94
• LOG S: -3.33
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7