1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 515785
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2n(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2)C
• InChI: InChI=1S/C18H24N8O/c1-4-5-14-11-15(23(3)22-14)17(27)25-8-6-24(7-9-25)16-10-13(2)21-18-19-12-20-26(16)18/h10-12H,4-9H2,1-3H3
• InChIKey: VLNICKJASZKFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 5-methyl-7-{4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0936806
• LogD (pH = 7.4): 1.0937805
• Log P: 1.0937818
• Molar Refractivity: 125.4704 cm^3
• Polarizability: 37.555313 Å^3
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.03
• LOG S: -2.32
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 4