N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 369860
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(NC(=O)N2CCC(c3nc(n[nH]3)C)CC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCC(CC1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C17H27N7O/c1-5-13-14(6-2)22-23(4)16(13)19-17(25)24-9-7-12(8-10-24)15-18-11(3)20-21-15/h12H,5-10H2,1-4H3,(H,19,25)(H,18,20,21)
• InChIKey: XAGLZBGVGOCOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4,5-diethyl-2-methylpyrazol-3-yl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.136817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1932704
• LogD (pH = 7.4): 2.186188
• Log P: 2.193859
• Molar Refractivity: 110.1312 cm^3
• Polarizability: 36.078026 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.84
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4