1-ethyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 418992
• 分子式: C18H20F3N5O2
• 平均质量: 395.3789096
• 单一同位素质量: 395.15690957
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1n(ncc1)CC)CC(F)(F)F
• Canonical SMILES: CCn1nccc1C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O2/c1-4-25-14(7-8-22-25)17(27)23-16-13-6-5-12(28-11(2)3)9-15(13)26(24-16)10-18(19,20)21/h5-9,11H,4,10H2,1-3H3,(H,23,24,27)
• InChIKey: JSVHLUPJDLVGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.839326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3817935
• LogD (pH = 7.4): 3.3818016
• Log P: 3.3818033
• 摩尔折射率: 121.7463 cm^3
• 极化性: 36.743713 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.7
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7