N-[furan-2-yl(phenyl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 545382
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1n(cc(c1)CCC(=O)NC(c1occc1)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H19N3O2/c1-21-13-14(12-19-21)9-10-17(22)20-18(16-8-5-11-23-16)15-6-3-2-4-7-15/h2-8,11-13,18H,9-10H2,1H3,(H,20,22)
• InChIKey: LVMPEJFCEUMBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[furan-2-yl(phenyl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[furan-2-yl(phenyl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-[2-furyl(phenyl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.469013
• LogD (pH = 7.4): 2.469109
• Log P: 2.4691162
• Molar Refractivity: 98.8752 cm^3
• Polarizability: 33.514656 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.214893

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.92
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6