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

• ChemBase ID: 686019
• Molecular Formular: C18H18F3N5O2
• Molecular Mass: 393.3630296
• Monoisotopic Mass: 393.1412595
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H18F3N5O2/c19-18(20,21)11-26-14-5-1-4-13(25-7-9-28-10-8-25)15(14)16(24-26)23-17(27)12-3-2-6-22-12/h1-6,22H,7-11H2,(H,23,24,27)
• InChIKey: PUSSQBLLIXPQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: N-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -3.17

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.180053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9508421
• LogD (pH = 7.4): 2.9508502
• Log P: 2.950851
• Molar Refractivity: 110.7256 cm^3
• Polarizability: 36.305763 Å^3
• Polar Surface Area: 75.18 Å^2