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

• ChemBase编号: 506141
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)C1OCCC1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)C1CCCO1)CC(F)(F)F)C
• InChI: InChI=1S/C17H20F3N3O3/c1-10(2)26-11-5-6-12-13(8-11)23(9-17(18,19)20)22-15(12)21-16(24)14-4-3-7-25-14/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,21,22,24)
• InChIKey: WCUIXGRYUQJMCC-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]oxolane-2-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]oxolane-2-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.00032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.266589
• LogD (pH = 7.4): 3.2664883
• Log P: 3.2665918
• 摩尔折射率: 101.286 cm^3
• 极化性: 34.109898 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: 2.92
• LOG S: -4.4
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6