N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 512040
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n1(c(nnn1)CNC(=O)CCc1nn2c(c1)CNCC2)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H20N8O/c26-17(7-6-13-10-15-11-18-8-9-24(15)21-13)19-12-16-20-22-23-25(16)14-4-2-1-3-5-14/h1-5,10,18H,6-9,11-12H2,(H,19,26)
• InChIKey: LXKVJZNGVFQVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132427
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1963718
• LogD (pH = 7.4): -0.5225529
• Log P: -0.08403884
• Molar Refractivity: 109.1961 cm^3
• Polarizability: 36.886127 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.51
• LOG S: -2.64
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6