N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 650678
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1onc(n1)C)CC
• InChI: InChI=1S/C13H19N5O2/c1-4-6-9-7-11(17-16-9)12(19)15-10(5-2)13-14-8(3)18-20-13/h7,10H,4-6H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: ZQOUZVVNVSTWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.786527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6813856
• LogD (pH = 7.4): 1.6798007
• Log P: 1.681532
• 摩尔折射率: 75.6154 cm^3
• 极化性: 27.488644 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: 0.52
• LOG S: -1.67
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6