5-methyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 717799
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)Nc1c2c(N3C(=O)OCC3)cccc2n(n1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C20H22N6O3/c1-11-6-7-13-12(10-11)17(23-22-13)19(27)21-18-16-14(25(2)24-18)4-3-5-15(16)26-8-9-29-20(26)28/h3-5,11H,6-10H2,1-2H3,(H,22,23)(H,21,24,27)
• InChIKey: RXHFXVCPRNRNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: 5-methyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.962747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.493167
• LogD (pH = 7.4): 2.4920845
• Log P: 2.493243
• 摩尔折射率: 119.9415 cm^3
• 极化性: 40.8624 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 3.46
• LOG S: -5.03
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 3