5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 572530
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCC)c1ccccc1)ccn2
• Canonical SMILES: CCCn1cnnc1CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-2-10-24-13-20-23-18(24)12-19-17-11-15(14-6-4-3-5-7-14)22-16-8-9-21-25(16)17/h3-9,11,13,19H,2,10,12H2,1H3
• InChIKey: DCDQHUDLMSQTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-phenyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0696845
• LogD (pH = 7.4): 2.0698397
• Log P: 2.0698419
• Molar Refractivity: 109.2648 cm^3
• Polarizability: 37.28803 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.7
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6