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

• ChemBase ID: 439110
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1(nccc1)c1cc(c(CN(CCCC2OCCC2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)CCCC1CCCO1
• InChI: InChI=1S/C19H27N3O/c1-16-14-18(22-12-5-10-20-22)9-8-17(16)15-21(2)11-3-6-19-7-4-13-23-19/h5,8-10,12,14,19H,3-4,6-7,11,13,15H2,1-2H3
• InChIKey: AIKNTMZMTJRKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})[3-(oxolan-2-yl)propyl]amine
• IUPAC Traditional name: methyl({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})[3-(oxolan-2-yl)propyl]amine
• Synonyms: N-methyl-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-(tetrahydrofuran-2-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1088627
• LogD (pH = 7.4): 1.341884
• Log P: 3.509794
• Molar Refractivity: 95.7683 cm^3
• Polarizability: 37.258522 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -3.12
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7