N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 491822
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: n1n(c2c(c1NC(=O)Cn1ncnc1)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)Cn1cncn1
• InChI: InChI=1S/C20H19FN6O2/c1-13(2)29-17-5-3-4-16-19(17)20(24-18(28)10-26-12-22-11-23-26)25-27(16)15-8-6-14(21)7-9-15/h3-9,11-13H,10H2,1-2H3,(H,24,25,28)
• InChIKey: NUJKAYNCHWCLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.012572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.084232
• LogD (pH = 7.4): 3.0843358
• Log P: 3.084439
• 摩尔折射率: 119.3473 cm^3
• 极化性: 41.17378 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.44
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6