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

• ChemBase编号: 547720
• 分子式: C16H17F3N6O2
• 平均质量: 382.3403896
• 单一同位素质量: 382.13650847
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)Cn1ncnc1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)CC(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C16H17F3N6O2/c1-10(2)27-12-5-3-4-11-14(12)15(23-25(11)7-16(17,18)19)22-13(26)6-24-9-20-8-21-24/h3-5,8-10H,6-7H2,1-2H3,(H,22,23,26)
• InChIKey: WCKQUSPZJKQGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.029375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2386668
• LogD (pH = 7.4): 2.2387755
• Log P: 2.238875
• 摩尔折射率: 115.1227 cm^3
• 极化性: 34.20402 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.96
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7