2-ethoxy-N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 846370
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2N1CCOCC1)NC(=O)COCC
• Canonical SMILES: CCOCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O3/c1-2-28-14-19(27)23-21-20-17(25-10-12-29-13-11-25)4-3-5-18(20)26(24-21)16-8-6-15(22)7-9-16/h3-9H,2,10-14H2,1H3,(H,23,24,27)
• InChIKey: HPUWCITYMVRXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-ethoxy-N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]acetamide
• 别名: 2-ethoxy-N-[1-(4-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1250358
• LogD (pH = 7.4): 3.1249332
• Log P: 3.125042
• 摩尔折射率: 110.8454 cm^3
• 极化性: 42.28613 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.980104

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.18
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6