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

• ChemBase编号: 858949
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C20H19N5O3/c1-3-6-16-14(12-22-28-16)20(26)23-19-18-15(25(2)24-19)8-4-9-17(18)27-13-7-5-10-21-11-13/h4-5,7-12H,3,6H2,1-2H3,(H,23,24,26)
• InChIKey: RAGXTUWTBHWNBW-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]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-5-propylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.952525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8733103
• LogD (pH = 7.4): 2.918354
• Log P: 2.9201386
• 摩尔折射率: 116.9367 cm^3
• 极化性: 39.8869 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.79
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6