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

• ChemBase编号: 864882
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1c(onc1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cnoc1C)nn2C)C
• InChI: InChI=1S/C16H18N4O3/c1-9(2)22-13-7-5-6-12-14(13)15(19-20(12)4)18-16(21)11-8-17-23-10(11)3/h5-9H,1-4H3,(H,18,19,21)
• InChIKey: VMKQJGHKJPJNEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2861304
• LogD (pH = 7.4): 2.285273
• Log P: 2.2861445
• 摩尔折射率: 99.3584 cm^3
• 极化性: 32.980076 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4