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

• ChemBase编号: 660502
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N6O2/c1-10(17-20-15(23-25-17)11-5-4-8-18-9-11)19-16(24)14-12-6-2-3-7-13(12)21-22-14/h2-10H,1H3,(H,19,24)(H,21,22)
• InChIKey: UJZUDSSVAKDLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1288872
• LogD (pH = 7.4): 2.1282647
• Log P: 2.1347415
• 摩尔折射率: 101.98 cm^3
• 极化性: 35.25605 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4