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

• ChemBase ID: 752996
• Molecular Formular: C28H41N5O2
• Molecular Mass: 479.65744
• Monoisotopic Mass: 479.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCOCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C28H41N5O2/c1-31(20-22-9-5-3-6-10-22)27(34)26-24-19-23(11-12-25(24)32(2)30-26)29-21-28(13-7-4-8-14-28)33-15-17-35-18-16-33/h3,5-6,9-10,23,29H,4,7-8,11-21H2,1-2H3
• InChIKey: KYEPJXNKKNOCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09455603
• LogD (pH = 7.4): 1.171916
• Log P: 3.487933
• Molar Refractivity: 151.6865 cm^3
• Polarizability: 54.040268 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.25
• LOG S: -4.23
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7