1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 374465
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-23-14-10-6-5-9-13(14)16(22-23)17(24)19-11-15-20-21-18(25-15)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,24)
• InChIKey: HHPDXQKLYCOOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8814669
• LogD (pH = 7.4): 1.8814698
• Log P: 1.88147
• Molar Refractivity: 116.045 cm^3
• Polarizability: 35.061485 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.33
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4