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

• ChemBase ID: 618159
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1noc(c1)c1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C26H33N5O2/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/h3,6-7,10-11,15,18,20,28H,2,4-5,8-9,12-14,16-17H2,1H3,(H,27,32)
• InChIKey: RNSXNXGQFDSHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4350326
• LogD (pH = 7.4): 3.1680143
• Log P: 3.8686006
• Molar Refractivity: 140.4709 cm^3
• Polarizability: 50.279568 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: 4.31
• LOG S: -6.65
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7