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

• ChemBase ID: 614699
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: n12c(nc(cc1NC(c1ncnn1CC)C1CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H23N7/c1-3-27-21(22-13-23-27)20(16-9-10-16)25-19-12-17(15-7-5-4-6-8-15)24-18-11-14(2)26-28(18)19/h4-8,11-13,16,20,25H,3,9-10H2,1-2H3
• InChIKey: FEGAZNBOACIVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2674496
• LogD (pH = 7.4): 3.2678046
• Log P: 3.2678092
• Molar Refractivity: 131.0294 cm^3
• Polarizability: 41.99642 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: 3.06
• LOG S: -4.54
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6