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

• ChemBase ID: 479411
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC(CO)(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(CO)(C)C)CC2)CC1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-21(2,14-26)13-23-16-9-10-18-17(11-16)19(20(27)22-3)24-25(18)12-15-7-5-4-6-8-15/h15-16,23,26H,4-14H2,1-3H3,(H,22,27)
• InChIKey: LAICVVSZNYMEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135219
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.69750106
• LogD (pH = 7.4): 0.41311026
• Log P: 2.4724166
• Molar Refractivity: 119.8418 cm^3
• Polarizability: 41.738434 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: 2.83
• LOG S: -4.37
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7