{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase ID: 446629
• Molecular Formular: C20H22F2N4O
• Molecular Mass: 372.4116864
• Monoisotopic Mass: 372.17616778
• SMILES: n1(nc(cc1C)C)CC(NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O/c1-13-9-15(3)26(25-13)12-14(2)24-11-16-5-4-8-23-20(16)27-17-6-7-18(21)19(22)10-17/h4-10,14,24H,11-12H2,1-3H3
• InChIKey: BZTZSAIURWZRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95632523
• LogD (pH = 7.4): 2.6642396
• Log P: 3.6711583
• Molar Refractivity: 111.2886 cm^3
• Polarizability: 37.835575 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.06
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7