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

• ChemBase编号: 356237
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1[nH]nc(c1)c1ccccn1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-10(2)8-15-20-17(25-23-15)11(3)19-16(24)14-9-13(21-22-14)12-6-4-5-7-18-12/h4-7,9-11H,8H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: DRZMULOBPMHKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.847204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4927306
• LogD (pH = 7.4): 2.4781365
• Log P: 2.4929392
• 摩尔折射率: 93.2838 cm^3
• 极化性: 35.720352 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6