N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 754309
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1nncn1C1CCCCC1)C)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)9-14-10-16(23(3)22-14)18(25)19-11-17-21-20-12-24(17)15-7-5-4-6-8-15/h10,12-13,15H,4-9,11H2,1-3H3,(H,19,25)
• InChIKey: BHGLHHZHARWBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.252608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7003828
• LogD (pH = 7.4): 1.700579
• Log P: 1.7005817
• Molar Refractivity: 110.2035 cm^3
• Polarizability: 36.651756 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.33
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6