N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 863646
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H22N8O/c1-12(2)10-23-5-6-24-15(11-23)8-14(20-24)9-18-17(26)13-3-4-25-16(7-13)19-21-22-25/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,26)
• InChIKey: XSDDXXGOVJNGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258171
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.462492
• LogD (pH = 7.4): 0.30580235
• Log P: 1.0452302
• Molar Refractivity: 121.3151 cm^3
• Polarizability: 36.257027 Å^3
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -3.08
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 5