5-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 843911
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCc1ccccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCc2nncn2CCc2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H19N7/c1-14-11-17(25-16(22-14)7-9-21-25)19-12-18-23-20-13-24(18)10-8-15-5-3-2-4-6-15/h2-7,9,11,13,19H,8,10,12H2,1H3
• InChIKey: XCOFWVSZPPGEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3017728
• LogD (pH = 7.4): 1.301938
• Log P: 1.3019402
• Molar Refractivity: 109.1871 cm^3
• Polarizability: 35.774956 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: 2.2
• LOG S: -3.51
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6