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

• ChemBase ID: 757284
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n12c(nc(cc1NC(c1nc([nH]n1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1n[nH]c(n1)C)C)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-11-9-16-21-15(14-7-5-4-6-8-14)10-17(25(16)24-11)19-12(2)18-20-13(3)22-23-18/h4-10,12,19H,1-3H3,(H,20,22,23)
• InChIKey: WIMCZEAOXBZDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1134756
• LogD (pH = 7.4): 3.1043694
• Log P: 3.114213
• Molar Refractivity: 108.4958 cm^3
• Polarizability: 37.199245 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.6
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4