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

• ChemBase编号: 841740
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2N1CCOCC1)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2S/c1-28-13-18(26)22-20-19-16(24-9-11-27-12-10-24)3-2-4-17(19)25(23-20)15-7-5-14(21)6-8-15/h2-8H,9-13H2,1H3,(H,22,23,26)
• InChIKey: IZUIKBHSORQYRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.202651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5559244
• LogD (pH = 7.4): 3.555865
• Log P: 3.5559301
• 摩尔折射率: 112.1236 cm^3
• 极化性: 42.810352 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5