3-(furan-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase ID: 479295
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CCc1occc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CCc1ccco1
• InChI: InChI=1S/C13H17N3O2/c1-10-8-11(15-14-10)9-16(2)13(17)6-5-12-4-3-7-18-12/h3-4,7-8H,5-6,9H2,1-2H3,(H,14,15)
• InChIKey: QJHVYKGCYKZTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• Synonyms: 3-(2-furyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90983826
• LogD (pH = 7.4): 0.9099997
• Log P: 0.9100018
• Molar Refractivity: 69.0546 cm^3
• Polarizability: 25.78845 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -2.73
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5