N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 728717
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(nc(oc1C)C)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1
• Canonical SMILES: CC(Oc1ccc2c(c1)n(Cc1ccccc1)nc2NC(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C23H24N4O3/c1-14(2)29-18-10-11-19-20(12-18)27(13-17-8-6-5-7-9-17)26-22(19)25-23(28)21-15(3)30-16(4)24-21/h5-12,14H,13H2,1-4H3,(H,25,26,28)
• InChIKey: TXMDTHCUUJVYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-benzyl-6-isopropoxyindazol-3-yl)-2,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-2,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.686301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.096874
• LogD (pH = 7.4): 4.0966654
• Log P: 4.0968785
• 摩尔折射率: 127.3071 cm^3
• 极化性: 44.323177 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.18
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6