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

• ChemBase ID: 588173
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1noc(c1)c1ccccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C28H31N5O2/c1-31(19-22-16-26(35-30-22)21-12-8-5-9-13-21)23-14-15-25-24(17-23)27(29-33(25)3)28(34)32(2)18-20-10-6-4-7-11-20/h4-13,16,23H,14-15,17-19H2,1-3H3
• InChIKey: CPFWYAWHOSVNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8432558
• LogD (pH = 7.4): 3.5654795
• Log P: 4.0855145
• Molar Refractivity: 149.5299 cm^3
• Polarizability: 53.24367 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.4
• LOG S: -5.64
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7