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

• ChemBase编号: 769217
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C13H13N5O3/c19-7-11-15-10(18-21-11)5-6-14-13(20)12-8-3-1-2-4-9(8)16-17-12/h1-4,19H,5-7H2,(H,14,20)(H,16,17)
• InChIKey: TWHLKQYGWATHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.228104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.38892546
• LogD (pH = 7.4): 0.38278162
• Log P: 0.38900465
• 摩尔折射率: 75.2579 cm^3
• 极化性: 28.38272 Å^3
• 极化表面积: 116.93 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: 6
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.03
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 5