5-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 726297
• Molecular Formular: C16H21N9O2
• Molecular Mass: 371.39704
• Monoisotopic Mass: 371.18182096
• SMILES: c1(n(c(nn1)C1CN(Cc2nc(no2)C(=O)N)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1onc(n1)C(=O)N)Cn1cccn1
• InChI: InChI=1S/C16H21N9O2/c1-23-12(9-25-7-3-5-18-25)20-21-16(23)11-4-2-6-24(8-11)10-13-19-15(14(17)26)22-27-13/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,17,26)
• InChIKey: SSMXBOJOXGFLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183402
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8725469
• LogD (pH = 7.4): -0.8790997
• Log P: -0.8270167
• Molar Refractivity: 110.2767 cm^3
• Polarizability: 35.657154 Å^3
• Polar Surface Area: 133.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.66
• LOG S: -2.65
• Polar Surface Area: 133.78 Å^2
• Rotatable Bonds: 6