5-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 563282
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H15N5O3/c1-11-9-13(22-26-11)18(24)20-17-16-14(23(2)21-17)6-3-7-15(16)25-12-5-4-8-19-10-12/h3-10H,1-2H3,(H,20,21,24)
• InChIKey: KIARNDJORBFZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6488695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2920554
• LogD (pH = 7.4): 2.335948
• Log P: 2.338898
• 摩尔折射率: 107.4397 cm^3
• 极化性: 36.21542 Å^3
• 极化表面积: 95.07 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: 2.26
• LOG S: -3.68
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4