1-(cyclohexylmethyl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 649242
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NC(CO)(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC(CO)(C)C)CC1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-20(2,13-25)22-15-9-10-17-16(11-15)18(19(26)21-3)23-24(17)12-14-7-5-4-6-8-14/h14-15,22,25H,4-13H2,1-3H3,(H,21,26)
• InChIKey: ZQQHKCHZRPCKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-5-[(2-hydroxy-1,1-dimethylethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090756
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0062382
• LogD (pH = 7.4): 0.21497826
• Log P: 2.1379335
• Molar Refractivity: 115.2741 cm^3
• Polarizability: 39.89907 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.44
• LOG S: -3.94
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6