N4-(1-methyl-1H-indazol-5-yl)morpholine-2,4-dicarboxamide

• ChemBase编号: 539268
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C(=O)(N1CC(C(=O)N)OCC1)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C14H17N5O3/c1-18-11-3-2-10(6-9(11)7-16-18)17-14(21)19-4-5-22-12(8-19)13(15)20/h2-3,6-7,12H,4-5,8H2,1H3,(H2,15,20)(H,17,21)
• InChIKey: UIZSKHLMQBQTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-methyl-1H-indazol-5-yl)morpholine-2,4-dicarboxamide
• IUPAC传统名: N4-(1-methylindazol-5-yl)morpholine-2,4-dicarboxamide
• 别名: N~4~-(1-methyl-1H-indazol-5-yl)morpholine-2,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.121592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56401837
• LogD (pH = 7.4): -0.5640037
• Log P: -0.56400275
• 摩尔折射率: 91.3488 cm^3
• 极化性: 30.983463 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.73
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 2