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

• ChemBase ID: 656067
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: n12c(nc(cc1NC(c1nc([nH]n1)C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N7/c1-11-12(2)25-26-17(20-13(3)18-21-14(4)23-24-18)10-16(22-19(11)26)15-8-6-5-7-9-15/h5-10,13,20H,1-4H3,(H,21,23,24)
• InChIKey: MNOOXNPRSQQRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,3-dimethyl-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): 3.6133327
• LogD (pH = 7.4): 3.6041768
• Log P: 3.6140199
• Molar Refractivity: 113.537 cm^3
• Polarizability: 38.961216 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: 2.76
• LOG S: -4.09
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4