2-methyl-5-phenyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 525961
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n12c(nc(cc1NCCCn1nncc1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCCn1nncc1)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-14-12-18-21-16(15-6-3-2-4-7-15)13-17(25(18)22-14)19-8-5-10-24-11-9-20-23-24/h2-4,6-7,9,11-13,19H,5,8,10H2,1H3
• InChIKey: YMBZZRNRAJBZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.287819
• LogD (pH = 7.4): 2.2881482
• Log P: 2.2881525
• Molar Refractivity: 118.7912 cm^3
• Polarizability: 37.20518 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: 2.67
• LOG S: -3.91
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6