1-ethyl-N-methyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 838844
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1noc(c1)c1ccccc1)CC2)CC
• InChI: InChI=1S/C21H25N5O2/c1-3-26-18-10-9-15(11-17(18)20(24-26)21(27)22-2)23-13-16-12-19(28-25-16)14-7-5-4-6-8-14/h4-8,12,15,23H,3,9-11,13H2,1-2H3,(H,22,27)
• InChIKey: UXFLGPYEMRQPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-methyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-methyl-5-{[(5-phenyl-3-isoxazolyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3226581
• LogD (pH = 7.4): 1.4103345
• Log P: 2.1111252
• Molar Refractivity: 119.4745 cm^3
• Polarizability: 41.797543 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -5.0
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 5