N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 384219
• Molecular Formular: C18H16F2N4O3
• Molecular Mass: 374.3414464
• Monoisotopic Mass: 374.11904683
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O3/c1-10-13(17(26)24-23-10)8-16(25)22-9-11-3-2-6-21-18(11)27-12-4-5-14(19)15(20)7-12/h2-7H,8-9H2,1H3,(H,22,25)(H2,23,24,26)
• InChIKey: NHQOPRBFSHWTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.917857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2171814
• LogD (pH = 7.4): 1.1115079
• Log P: 1.2188034
• Molar Refractivity: 104.2459 cm^3
• Polarizability: 34.718353 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.87
• LOG S: -3.53
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 6