5-methoxy-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 389909
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)C
• InChI: InChI=1S/C18H19N3O5/c1-10(2)26-13-7-5-6-11-16(13)17(20-21(11)3)19-18(23)14-8-12(22)15(24-4)9-25-14/h5-10H,1-4H3,(H,19,20,23)
• InChIKey: YQYBTXIZLRMQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.783572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1760135
• LogD (pH = 7.4): 2.1758475
• Log P: 2.1760182
• 摩尔折射率: 109.4119 cm^3
• 极化性: 36.961975 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.47
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5