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

• ChemBase编号: 666138
• 分子式: C17H13N5O3
• 平均质量: 335.31682
• 单一同位素质量: 335.1018393
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1ncoc1
• Canonical SMILES: O=C(c1cocn1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C17H13N5O3/c1-22-13-5-2-6-14(25-11-4-3-7-18-8-11)15(13)16(21-22)20-17(23)12-9-24-10-19-12/h2-10H,1H3,(H,20,21,23)
• InChIKey: CPNQIHYAEQJHIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.42762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6698205
• LogD (pH = 7.4): 1.7121991
• Log P: 1.7166826
• 摩尔折射率: 101.5574 cm^3
• 极化性: 34.447655 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: 1.84
• LOG S: -3.22
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4