5-(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methylfuran-2-carboxamide

• ChemBase ID: 323801
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1(nc(c(c1C)Cc1ccccc1)C)c1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)n1nc(c(c1C)Cc1ccccc1)C
• InChI: InChI=1S/C18H19N3O2/c1-12-15(11-14-7-5-4-6-8-14)13(2)21(20-12)17-10-9-16(23-17)18(22)19-3/h4-10H,11H2,1-3H3,(H,19,22)
• InChIKey: DDYFAOPYEJPSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-(4-benzyl-3,5-dimethylpyrazol-1-yl)-N-methylfuran-2-carboxamide
• Synonyms: 5-(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.70504
• LogD (pH = 7.4): 2.7056363
• Log P: 2.705644
• Molar Refractivity: 89.5174 cm^3
• Polarizability: 33.171757 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.92
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4