N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 436263
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCn1ccccc1=O
• InChI: InChI=1S/C20H23N5O3/c1-23-15-5-4-6-16(24-11-13-28-14-12-24)19(15)20(22-23)21-17(26)8-10-25-9-3-2-7-18(25)27/h2-7,9H,8,10-14H2,1H3,(H,21,22,26)
• InChIKey: OCLJGVDKHARKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-3-(2-oxopyridin-1-yl)propanamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-3-(2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.352225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3205614
• LogD (pH = 7.4): 1.3205285
• Log P: 1.3205748
• 摩尔折射率: 121.051 cm^3
• 极化性: 40.798355 Å^3
• 极化表面积: 79.7 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: 0.51
• LOG S: -2.42
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5