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

• ChemBase编号: 699544
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-24(11-16-20-17(26-23-16)9-12(2)3)18(25)15-10-14(21-22-15)13-5-7-19-8-6-13/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22)
• InChIKey: AVMFTWAWNDENBV-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-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.302233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1576693
• LogD (pH = 7.4): 2.1613343
• Log P: 2.1667013
• 摩尔折射率: 98.8072 cm^3
• 极化性: 37.55014 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.2
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7