2-{2-[4-(1H-pyrazol-5-yl)phenyl]phenoxy}propanamide

• ChemBase ID: 400074
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1([nH]ncc1)c1ccc(c2c(OC(C(=O)N)C)cccc2)cc1
• Canonical SMILES: NC(=O)C(Oc1ccccc1c1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C18H17N3O2/c1-12(18(19)22)23-17-5-3-2-4-15(17)13-6-8-14(9-7-13)16-10-11-20-21-16/h2-12H,1H3,(H2,19,22)(H,20,21)
• InChIKey: LSQSXMMRIIGSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1H-pyrazol-5-yl)phenyl]phenoxy}propanamide
• IUPAC Traditional name: 2-{2-[4-(2H-pyrazol-3-yl)phenyl]phenoxy}propanamide
• Synonyms: 2-{[4'-(1H-pyrazol-5-yl)biphenyl-2-yl]oxy}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5738537
• LogD (pH = 7.4): 2.5740025
• Log P: 2.5740154
• Molar Refractivity: 88.7592 cm^3
• Polarizability: 36.49031 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.59
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5