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

• ChemBase ID: 584075
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1c(c2cc(c3c(OCCCNC)cccc3)ccc2)cc[nH]1
• Canonical SMILES: CNCCCOc1ccccc1c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N3O/c1-20-11-5-13-23-19-9-3-2-8-17(19)15-6-4-7-16(14-15)18-10-12-21-22-18/h2-4,6-10,12,14,20H,5,11,13H2,1H3,(H,21,22)
• InChIKey: BKHYQJRHGDZDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(3-{2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}propyl)amine
• IUPAC Traditional name: methyl(3-{2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}propyl)amine
• Synonyms: N-methyl-3-{[3'-(1H-pyrazol-3-yl)-2-biphenylyl]oxy}-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27191737
• LogD (pH = 7.4): 0.9018151
• Log P: 3.495616
• Molar Refractivity: 93.6988 cm^3
• Polarizability: 38.75695 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -3.38
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7