N-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase ID: 723463
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: c1(oc(C(=O)Nc2cc3c(OCO3)cc2)cc1)c1c[nH]nc1
• Canonical SMILES: O=C(c1ccc(o1)c1c[nH]nc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H11N3O4/c19-15(13-4-3-11(22-13)9-6-16-17-7-9)18-10-1-2-12-14(5-10)21-8-20-12/h1-7H,8H2,(H,16,17)(H,18,19)
• InChIKey: ABBIWXWFZXKLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazol-4-yl)furan-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-5-(1H-pyrazol-4-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.458068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6199739
• LogD (pH = 7.4): 1.6196473
• Log P: 1.6200212
• Molar Refractivity: 78.4504 cm^3
• Polarizability: 30.064571 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -2.86
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 3