[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine

• ChemBase ID: 340276
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cc(nn1C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C18H27N3/c1-14(2)11-21(12-17-9-7-6-8-15(17)3)13-18-10-16(4)19-20(18)5/h6-10,14H,11-13H2,1-5H3
• InChIKey: FGIUWIWHYHWFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(2,5-dimethylpyrazol-3-yl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-N-(2-methylbenzyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9765853
• LogD (pH = 7.4): 2.722662
• Log P: 3.8760717
• Molar Refractivity: 101.3711 cm^3
• Polarizability: 34.628498 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.03
• LOG S: -3.72
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6