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

• ChemBase编号: 552065
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc(no1)C(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C14H21N5O2/c1-4-5-10-8-11(18-17-10)14(20)15-7-6-12-16-13(9(2)3)19-21-12/h8-9H,4-7H2,1-3H3,(H,15,20)(H,17,18)
• InChIKey: WTRWISVNMJUMIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.040091
• LogD (pH = 7.4): 2.0385532
• Log P: 2.0402389
• 摩尔折射率: 80.4983 cm^3
• 极化性: 29.317656 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 0.69
• LOG S: -1.91
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7