methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase ID: 582067
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: n1n(cc(c1)CCN(Cc1cc(OCc2ncccc2)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(c1)OCc1ccccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H24N4O/c1-23(11-9-18-13-22-24(2)15-18)14-17-6-5-8-20(12-17)25-16-19-7-3-4-10-21-19/h3-8,10,12-13,15H,9,11,14,16H2,1-2H3
• InChIKey: NXRZIMIFFIBXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC Traditional name: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• Synonyms: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[3-(pyridin-2-ylmethoxy)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4180968
• LogD (pH = 7.4): 1.1871443
• Log P: 2.7862382
• Molar Refractivity: 111.2684 cm^3
• Polarizability: 38.52181 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -1.15
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8