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

• ChemBase ID: 527509
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-5-4-6-14(9-12)19-21-17(27-24-19)11-25(3)20(26)18-15-10-13(2)7-8-16(15)22-23-18/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,22,23)
• InChIKey: ZHQGUIXFJRRJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.24329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.579763
• LogD (pH = 7.4): 3.579802
• Log P: 3.579864
• Molar Refractivity: 115.1097 cm^3
• Polarizability: 38.73388 Å^3
• Polar Surface Area: 87.91 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: 3.11
• LOG S: -4.52
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4