5-methyl-N-[4-(morpholine-4-carbonyl)phenyl]-1H-indazole-3-carboxamide

• ChemBase编号: 712194
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cc(C)cc2)Nc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H20N4O3/c1-13-2-7-17-16(12-13)18(23-22-17)19(25)21-15-5-3-14(4-6-15)20(26)24-8-10-27-11-9-24/h2-7,12H,8-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: UKAVZANLMAFVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[4-(morpholine-4-carbonyl)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[4-(morpholine-4-carbonyl)phenyl]-1H-indazole-3-carboxamide
• 别名: 5-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.014531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.366943
• LogD (pH = 7.4): 2.3659284
• Log P: 2.3669562
• 摩尔折射率: 104.2221 cm^3
• 极化性: 39.18585 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3