5-methyl-1-propyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 750498
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCn1nncc1
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)NCCCn1ccnn1
• InChI: InChI=1S/C13H20N6O/c1-3-7-19-11(2)12(10-16-19)13(20)14-5-4-8-18-9-6-15-17-18/h6,9-10H,3-5,7-8H2,1-2H3,(H,14,20)
• InChIKey: NPEPTBZCYXSXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-propyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-1-propyl-N-[3-(1,2,3-triazol-1-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 5-methyl-1-propyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7703085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46292663
• LogD (pH = 7.4): 0.46297792
• Log P: 0.46297872
• Molar Refractivity: 99.5736 cm^3
• Polarizability: 28.274931 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -1.79
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7