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

• ChemBase编号: 654422
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(C(=O)N(Cc2nc(no2)CC(C)C)C)c(n[nH]c1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1c[nH]nc1C)C)C
• InChI: InChI=1S/C13H19N5O2/c1-8(2)5-11-15-12(20-17-11)7-18(4)13(19)10-6-14-16-9(10)3/h6,8H,5,7H2,1-4H3,(H,14,16)
• InChIKey: NDBNBYOMLHOXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3315159
• LogD (pH = 7.4): 1.3316935
• Log P: 1.3317174
• 摩尔折射率: 76.1653 cm^3
• 极化性: 27.487467 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.53
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4