5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 482658
• Molecular Formular: C14H12N8
• Molecular Mass: 292.29868
• Monoisotopic Mass: 292.11849242
• SMILES: n12c(nc(cc1NCc1nnn[nH]1)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCc2nnn[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C14H12N8/c1-2-4-10(5-3-1)11-8-14(15-9-12-18-20-21-19-12)22-13(17-11)6-7-16-22/h1-8,15H,9H2,(H,18,19,20,21)
• InChIKey: NCGVTSZSLMBGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.114616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10096813
• LogD (pH = 7.4): -0.30131403
• Log P: 1.3015468
• Molar Refractivity: 94.1851 cm^3
• Polarizability: 30.969307 Å^3
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.24
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4