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

• ChemBase ID: 592310
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H21N3O2/c1-10-3-6-14-13(9-10)15(19-18-14)16(20)17-8-7-12-5-4-11(2)21-12/h4-5,10H,3,6-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: MTWIAEFSLNQEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.370565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9290719
• LogD (pH = 7.4): 1.9291307
• Log P: 1.9291774
• Molar Refractivity: 82.2236 cm^3
• Polarizability: 30.221712 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: 3.57
• LOG S: -5.07
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4