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

• ChemBase编号: 838333
• 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)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H14N6O2/c1-23(17(24)15-12-4-2-3-5-13(12)20-21-15)10-14-19-16(22-25-14)11-6-8-18-9-7-11/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: MHTHCKFGWQYRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.193411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8452748
• LogD (pH = 7.4): 1.845147
• Log P: 1.8458326
• 摩尔折射率: 102.3828 cm^3
• 极化性: 35.254646 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4