N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase ID: 582598
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-11-20-22(13(2)14-5-6-14)17(12)21-18(23)16-8-7-15(25-16)9-10-19(3,4)24/h7-8,11,13-14,24H,5-6H2,1-4H3,(H,21,23)
• InChIKey: AMVZZZLAJWQEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6766932
• LogD (pH = 7.4): 2.6767297
• Log P: 2.676749
• Molar Refractivity: 104.9234 cm^3
• Polarizability: 35.533684 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.35
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6