2-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 540478
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(c2c(c1CNCc1nc3c(cc(C(=O)N)cc3)c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNCc1cc(O)c3c(n1)ccc(c3)C(=O)N)nn2C
• InChI: InChI=1S/C21H21N5O2/c1-12-3-6-19-15(7-12)18(25-26(19)2)11-23-10-14-9-20(27)16-8-13(21(22)28)4-5-17(16)24-14/h3-9,23H,10-11H2,1-2H3,(H2,22,28)(H,24,27)
• InChIKey: ASQSABJEIPIDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-({[(1,5-dimethylindazol-3-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.60589
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.88780576
• LogD (pH = 7.4): 1.9988757
• Log P: 2.0839005
• 摩尔折射率: 118.1271 cm^3
• 极化性: 43.03503 Å^3
• 极化表面积: 106.06 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: 5
• 质子供体: 3
• Log P: 2.39
• LOG S: -5.09
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5