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

• ChemBase ID: 399567
• Molecular Formular: C19H18F2N4O2
• Molecular Mass: 372.3686264
• Monoisotopic Mass: 372.13978228
• SMILES: n1(c2c(cn1)C(NC(=O)c1noc(c1)CC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1onc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-2-12-9-16(24-27-12)19(26)23-15-4-3-5-17-13(15)10-22-25(17)18-7-6-11(20)8-14(18)21/h6-10,15H,2-5H2,1H3,(H,23,26)
• InChIKey: QNPTYZIGUOYAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.419821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3685474
• LogD (pH = 7.4): 3.368619
• Log P: 3.3686237
• Molar Refractivity: 96.3972 cm^3
• Polarizability: 35.430782 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -6.26
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3