N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 528067
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)Cc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)Nc1nn(c2c1c(ccc2)OC(C)C)C
• InChI: InChI=1S/C21H23N5O2/c1-13(2)28-17-9-5-8-16-19(17)20(24-25(16)4)23-18(27)11-15-12-22-21-14(3)7-6-10-26(15)21/h5-10,12-13H,11H2,1-4H3,(H,23,24,27)
• InChIKey: WWVUWISEYOHWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.226862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1276731
• LogD (pH = 7.4): 2.8705766
• Log P: 2.9219294
• 摩尔折射率: 121.6152 cm^3
• 极化性: 41.79959 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.95
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5