2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 825981
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-21(13-17-11-20-22(2)14-17)12-16-5-7-18(8-6-16)25-15-19(24)23-9-3-4-10-23/h5-8,11,14H,3-4,9-10,12-13,15H2,1-2H3
• InChIKey: NWMROWWPJQIRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586693
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8424774
• LogD (pH = 7.4): 0.8880834
• Log P: 1.4334948
• Molar Refractivity: 109.8211 cm^3
• Polarizability: 37.740055 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.63
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7