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

• ChemBase编号: 666310
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C17H19N5O3/c1-11-12(10-18-25-11)17(23)19-16-15-13(21(2)20-16)4-3-5-14(15)22-6-8-24-9-7-22/h3-5,10H,6-9H2,1-2H3,(H,19,20,23)
• InChIKey: DUEGJUDTYWKDOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4965725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5599599
• LogD (pH = 7.4): 1.5596458
• Log P: 1.5599762
• 摩尔折射率: 107.2309 cm^3
• 极化性: 35.254658 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.09
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3