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

• ChemBase编号: 674902
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)C
• InChI: InChI=1S/C19H17N5O3/c1-11-17(26-12(2)21-11)19(25)22-18-16-14(24(3)23-18)7-4-8-15(16)27-13-6-5-9-20-10-13/h4-10H,1-3H3,(H,22,23,25)
• InChIKey: GGIGTASJZRUHFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.134721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.458445
• LogD (pH = 7.4): 1.5038788
• Log P: 1.5052682
• 摩尔折射率: 110.8391 cm^3
• 极化性: 37.97292 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: 1.98
• LOG S: -3.54
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4