(2R)-5-oxo-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 818062
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)[C@@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3/c1-9(2)27-12-5-3-4-11-14(12)15(23-24(11)8-17(18,19)20)22-16(26)10-6-7-13(25)21-10/h3-5,9-10H,6-8H2,1-2H3,(H,21,25)(H,22,23,26)/t10-/m1/s1
• InChIKey: SMBPYUHKYILVFM-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-oxo-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-oxopyrrolidine-2-carboxamide
• 别名: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-5-oxo-D-prolinamide

理论计算性质

JChem

• Acid pKa: 9.826866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1566153
• LogD (pH = 7.4): 2.1551921
• Log P: 2.1566355
• 摩尔折射率: 102.9904 cm^3
• 极化性: 34.67976 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.14
• LOG S: -2.98
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6