N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 859420
• Molecular Formular: C18H16F2N4O2
• Molecular Mass: 358.3420464
• Monoisotopic Mass: 358.12413221
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(nco1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1ocnc1C
• InChI: InChI=1S/C18H16F2N4O2/c1-10-17(26-9-21-10)18(25)23-14-3-2-4-15-12(14)8-22-24(15)16-6-5-11(19)7-13(16)20/h5-9,14H,2-4H2,1H3,(H,23,25)
• InChIKey: FMNIAMMVDJBEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8893306
• LogD (pH = 7.4): 1.8893982
• Log P: 1.8894069
• Molar Refractivity: 90.8319 cm^3
• Polarizability: 33.604366 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -5.31
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3