N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 450043
• Molecular Formular: C14H16N8O
• Molecular Mass: 312.32984
• Monoisotopic Mass: 312.14470717
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C14H16N8O/c1-2-21-12(16-8-17-21)10(9-4-5-9)18-13(23)11-19-14-15-6-3-7-22(14)20-11/h3,6-10H,2,4-5H2,1H3,(H,18,23)
• InChIKey: XKOYUTBINOTFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.174233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.88852775
• LogD (pH = 7.4): 0.88849944
• Log P: 0.8885667
• Molar Refractivity: 105.6939 cm^3
• Polarizability: 30.225664 Å^3
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.43
• LOG S: -2.42
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 5