4-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]piperazine-1-carboxamide

• ChemBase编号: 533000
• 分子式: C18H24F3N5O2
• 平均质量: 399.4106696
• 单一同位素质量: 399.18820969
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)NC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C18H24F3N5O2/c1-12(2)28-13-4-5-14-15(10-13)26(11-18(19,20)21)23-16(14)22-17(27)25-8-6-24(3)7-9-25/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,23,27)
• InChIKey: GKDNZQSWSOMSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]piperazine-1-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-4-methylpiperazine-1-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.156112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3537921
• LogD (pH = 7.4): 2.6602938
• Log P: 2.7838857
• 摩尔折射率: 112.0665 cm^3
• 极化性: 37.869057 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.64
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5