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

• ChemBase编号: 454233
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1n[nH]c2c1cccc2)CC
• InChI: InChI=1S/C15H17N5O3/c1-3-20(8-13-16-12(9-22-2)19-23-13)15(21)14-10-6-4-5-7-11(10)17-18-14/h4-7H,3,8-9H2,1-2H3,(H,17,18)
• InChIKey: CGMOEYGQAOYXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.189366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3564655
• LogD (pH = 7.4): 1.3557894
• Log P: 1.3564744
• 摩尔折射率: 84.955 cm^3
• 极化性: 32.116276 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.57
• LOG S: -1.99
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6