2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 856421
• 分子式: C18H18F3N5O3
• 平均质量: 409.3624296
• 单一同位素质量: 409.13617412
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)Cn1c(=O)nccc1)CC(F)(F)F
• Canonical SMILES: O=C(Cn1cccnc1=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C18H18F3N5O3/c1-11(2)29-12-4-5-13-14(8-12)26(10-18(19,20)21)24-16(13)23-15(27)9-25-7-3-6-22-17(25)28/h3-8,11H,9-10H2,1-2H3,(H,23,24,27)
• InChIKey: OKHGSHVNZJEZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.132116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1015556
• LogD (pH = 7.4): 2.1014812
• Log P: 2.1015582
• 摩尔折射率: 110.9627 cm^3
• 极化性: 37.00047 Å^3
• 极化表面积: 88.82 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: 2.44
• LOG S: -4.27
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7