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

• ChemBase编号: 343796
• 分子式: C18H21F3N4O3
• 平均质量: 398.3795496
• 单一同位素质量: 398.15657521
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3/c19-18(20,21)11-25-13-4-1-3-12(24-6-9-27-10-7-24)15(13)16(23-25)22-17(26)14-5-2-8-28-14/h1,3-4,14H,2,5-11H2,(H,22,23,26)/t14-/m1/s1
• InChIKey: FBKPCMYHYXGGSE-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.954874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.540413
• LogD (pH = 7.4): 2.5403085
• Log P: 2.5404234
• 摩尔折射率: 109.1585 cm^3
• 极化性: 36.40611 Å^3
• 极化表面积: 68.62 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: 1.27
• LOG S: -3.19
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5