1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 531171
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12n(nc(c1)CN(Cc1ccccc1)C)CCN(C(=O)CCn1ncnc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CCn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-24(12-17-5-3-2-4-6-17)13-18-11-19-14-25(9-10-27(19)23-18)20(28)7-8-26-16-21-15-22-26/h2-6,11,15-16H,7-10,12-14H2,1H3
• InChIKey: AVCZPNHGJMGYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(2-{[benzyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: N-methyl-1-phenyl-N-({5-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.84292024
• LogD (pH = 7.4): 0.5566752
• Log P: 0.7181429
• Molar Refractivity: 130.5927 cm^3
• Polarizability: 40.826332 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.12
• LOG S: -3.38
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 7