N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 452134
• Molecular Formular: C26H39N5O3
• Molecular Mass: 469.61956
• Monoisotopic Mass: 469.30529013
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCOCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C26H39N5O3/c1-29(18-21-7-6-14-34-21)25(32)24-22-17-20(8-9-23(22)30(2)28-24)27-19-26(10-4-3-5-11-26)31-12-15-33-16-13-31/h6-7,14,20,27H,3-5,8-13,15-19H2,1-2H3
• InChIKey: ZPFLUHIWLSSMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-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): -1.034308
• LogD (pH = 7.4): 0.23217623
• Log P: 2.5481796
• Molar Refractivity: 144.0774 cm^3
• Polarizability: 50.915516 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.42
• LOG S: -3.49
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 7