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

• ChemBase编号: 840613
• 分子式: C18H22F3N5O2
• 平均质量: 397.3947896
• 单一同位素质量: 397.17255963
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H22F3N5O2/c19-18(20,21)12-26-14-5-3-4-13(24-8-10-28-11-9-24)15(14)16(23-26)22-17(27)25-6-1-2-7-25/h3-5H,1-2,6-12H2,(H,22,23,27)
• InChIKey: PTFITIOHPKRYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6163867
• LogD (pH = 7.4): 2.6163154
• Log P: 2.6163955
• 摩尔折射率: 111.4299 cm^3
• 极化性: 36.815483 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.68
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4