methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 605091
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1nnn(c1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H21N7/c1-13(2)22-12-17-19-16(22)11-21(3)9-14-10-23(20-18-14)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3
• InChIKey: NQROVEJQRBPGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• Synonyms: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3751866
• LogD (pH = 7.4): 1.4162842
• Log P: 1.4168341
• Molar Refractivity: 91.9719 cm^3
• Polarizability: 34.545017 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -2.1
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6