3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase编号: 844700
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)CCn1c(=O)cccc1C
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H24N4O3/c1-13(2)27-15-8-9-16-17(12-15)23(4)22-20(16)21-18(25)10-11-24-14(3)6-5-7-19(24)26/h5-9,12-13H,10-11H2,1-4H3,(H,21,22,25)
• InChIKey: KBJSPDXIOVSUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC传统名: N-(6-isopropoxy-1-methylindazol-3-yl)-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.405061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2488132
• LogD (pH = 7.4): 2.248775
• Log P: 2.2488158
• 摩尔折射率: 118.9976 cm^3
• 极化性: 40.370037 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6