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

• ChemBase ID: 481259
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: n1(nc(c(c1)c1ccc(CN(C)C)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)c1cn(nc1C)C(C)C)C
• InChI: InChI=1S/C16H23N3/c1-12(2)19-11-16(13(3)17-19)15-8-6-14(7-9-15)10-18(4)5/h6-9,11-12H,10H2,1-5H3
• InChIKey: QAHJRENNKAMVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.20180658
• LogD (pH = 7.4): 1.4691466
• Log P: 2.8944812
• Molar Refractivity: 92.3992 cm^3
• Polarizability: 32.432667 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -2.82
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4