N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 626770
• Molecular Formular: C19H18F2N4O2
• Molecular Mass: 372.3686264
• Monoisotopic Mass: 372.13978228
• SMILES: n1n(ccc1C)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-13-6-9-25(24-13)10-7-18(26)23-12-14-3-2-8-22-19(14)27-15-4-5-16(20)17(21)11-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,23,26)
• InChIKey: YKSBZOSSNZXPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.615652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.550015
• LogD (pH = 7.4): 2.5511403
• Log P: 2.5511549
• Molar Refractivity: 106.4986 cm^3
• Polarizability: 35.90482 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -5.39
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7