N-[2-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 749297
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCCc1ccco1
• InChI: InChI=1S/C14H17N3O2/c18-14(15-8-7-10-4-3-9-19-10)13-11-5-1-2-6-12(11)16-17-13/h3-4,9H,1-2,5-8H2,(H,15,18)(H,16,17)
• InChIKey: NTWDKOUPLTWYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[2-(2-furyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.44334
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4424906
• LogD (pH = 7.4): 1.4425573
• Log P: 1.4425969
• Molar Refractivity: 72.5253 cm^3
• Polarizability: 26.626375 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.82
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4