{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase ID: 324754
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(Cc1nnn(c1)c1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C(C)C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H26N6/c1-14(2)25-16(4)19(15(3)21-25)13-23(5)11-17-12-24(22-20-17)18-9-7-6-8-10-18/h6-10,12,14H,11,13H2,1-5H3
• InChIKey: QHRVDHMVBAZGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC Traditional name: [(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• Synonyms: 1-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2257402
• LogD (pH = 7.4): 2.9343011
• Log P: 2.9577048
• Molar Refractivity: 113.2218 cm^3
• Polarizability: 38.951923 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -3.38
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6