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

• ChemBase编号: 851000
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)C1CCOCC1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)C1CCOCC1)CC(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O3/c1-11(2)27-13-3-4-14-15(9-13)24(10-18(19,20)21)23-16(14)22-17(25)12-5-7-26-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,22,23,25)
• InChIKey: MDEBJEAKLQAALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.369761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2439632
• LogD (pH = 7.4): 3.243921
• Log P: 3.2439654
• 摩尔折射率: 106.297 cm^3
• 极化性: 35.92819 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.92
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6