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

• ChemBase ID: 638092
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H17N3O2/c1-9-6-7-10(19-9)8-15-14(18)13-11-4-2-3-5-12(11)16-17-13/h6-7H,2-5,8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: KAOLBGHHONSLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5820932
• LogD (pH = 7.4): 1.5821564
• Log P: 1.5821985
• Molar Refractivity: 72.8096 cm^3
• Polarizability: 26.551348 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.13
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3