5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 642413
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)NCCc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-28-21-11-10-19(26-17-24(30)13-6-3-7-14-24)16-20(21)22(27-28)23(29)25-15-12-18-8-4-2-5-9-18/h2,4-5,8-9,19,26,30H,3,6-7,10-17H2,1H3,(H,25,29)
• InChIKey: JBZCULCKFTVPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050657
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11646737
• LogD (pH = 7.4): 0.9441657
• Log P: 3.0626721
• Molar Refractivity: 130.7435 cm^3
• Polarizability: 45.804077 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.2
• LOG S: -5.85
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7