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

• ChemBase ID: 862474
• Molecular Formular: C18H16F2N4O2
• Molecular Mass: 358.3420464
• Monoisotopic Mass: 358.12413221
• SMILES: c1(c(CNC(=O)CCc2c[nH]nc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CCc1c[nH]nc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O2/c19-15-5-4-14(8-16(15)20)26-18-13(2-1-7-21-18)11-22-17(25)6-3-12-9-23-24-10-12/h1-2,4-5,7-10H,3,6,11H2,(H,22,25)(H,23,24)
• InChIKey: KNFKVMJBAKMCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6632218
• LogD (pH = 7.4): 2.6634266
• Log P: 2.6634295
• Molar Refractivity: 91.8157 cm^3
• Polarizability: 34.15337 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -4.57
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7