6-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 865057
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C20H17N5O3/c1-12-9-16(26)14(11-22-12)20(27)23-19-18-15(25(2)24-19)6-3-7-17(18)28-13-5-4-8-21-10-13/h3-11H,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: AGTMEZYIFUTLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-4-oxo-1H-pyridine-3-carboxamide
• 别名: 6-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.009316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7743651
• LogD (pH = 7.4): 1.8204482
• Log P: 1.8211796
• 摩尔折射率: 117.4156 cm^3
• 极化性: 39.922234 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 2.01
• LOG S: -3.65
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 4