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

• ChemBase ID: 753663
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1noc(c1)c1ccccc1)CC2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-27-26(32)25-22-14-20(12-13-23(22)31(29-25)17-18-8-4-2-5-9-18)28-16-21-15-24(33-30-21)19-10-6-3-7-11-19/h2-11,15,20,28H,12-14,16-17H2,1H3,(H,27,32)
• InChIKey: SLMRTYHQSDUBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.047051
• LogD (pH = 7.4): 2.7799375
• Log P: 3.4787905
• Molar Refractivity: 139.3385 cm^3
• Polarizability: 49.556816 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.22
• LOG S: -6.21
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7