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

• ChemBase编号: 481782
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1noc(n1)CC(C)C)CC
• InChI: InChI=1S/C16H25N5O2/c1-5-7-12-9-13(19-18-12)16(22)21(6-2)10-14-17-15(23-20-14)8-11(3)4/h9,11H,5-8,10H2,1-4H3,(H,18,19)
• InChIKey: OISIHRSGYIVKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6261942
• LogD (pH = 7.4): 2.6245031
• Log P: 2.626338
• 摩尔折射率: 90.0193 cm^3
• 极化性: 32.97927 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.63
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8