N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclohexanamine

• ChemBase ID: 662591
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1n(cc(n1)CN(Cc1cn(nc1)C)C1CCCCC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CCCCC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-24-13-17(12-21-24)14-25(19-8-4-2-5-9-19)15-18-16-26(23-22-18)20-10-6-3-7-11-20/h3,6-7,10-13,16,19H,2,4-5,8-9,14-15H2,1H3
• InChIKey: KGOVYOSRZFVKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]cyclohexanamine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclohexanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.44
• LOG S: -3.69
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 115.3274 cm^3
• Polarizability: 40.224632 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.032324
• LogD (pH = 7.4): 3.4710476
• Log P: 3.6526608