N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 860037
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1C(Nc1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C18H19N7/c1-3-24-12-19-23-18(24)13(2)21-17-11-15(14-7-5-4-6-8-14)22-16-9-10-20-25(16)17/h4-13,21H,3H2,1-2H3
• InChIKey: NWMBPANGICSQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.115933
• LogD (pH = 7.4): 2.1160817
• Log P: 2.1160836
• Molar Refractivity: 109.2347 cm^3
• Polarizability: 37.287777 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.54
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 5