2-amino-N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 607898
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: n1(nc(c2c1cccc2Oc1cnccc1)NC(=O)CN)c1cc(F)ccc1
• Canonical SMILES: NCC(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C20H16FN5O2/c21-13-4-1-5-14(10-13)26-16-7-2-8-17(28-15-6-3-9-23-12-15)19(16)20(25-26)24-18(27)11-22/h1-10,12H,11,22H2,(H,24,25,27)
• InChIKey: CYENBWNICFPSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: N~1~-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.085481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0073848967
• LogD (pH = 7.4): 1.73298
• Log P: 2.4112968
• 摩尔折射率: 103.5839 cm^3
• 极化性: 40.401527 Å^3
• 极化表面积: 95.06 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5