(2R)-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]oxolane-2-carboxamide

• ChemBase编号: 628971
• 分子式: C19H17F3N4O3
• 平均质量: 406.3584896
• 单一同位素质量: 406.12527508
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C19H17F3N4O3/c20-19(21,22)11-26-13-5-1-6-14(29-12-4-2-8-23-10-12)16(13)17(25-26)24-18(27)15-7-3-9-28-15/h1-2,4-6,8,10,15H,3,7,9,11H2,(H,24,25,27)/t15-/m1/s1
• InChIKey: YJYJGNQXRMPYHY-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]oxolane-2-carboxamide
• 别名: (2R)-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.897573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8866804
• LogD (pH = 7.4): 2.9327338
• Log P: 2.9334948
• 摩尔折射率: 109.7393 cm^3
• 极化性: 37.330353 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.78
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6