5-({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 345115
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12c(noc1CCN(C2)Cc1nn2c(c1)CN(CC2)C/C=C/C)C(=O)N
• Canonical SMILES: C/C=C/CN1CCn2c(C1)cc(n2)CN1CCc2c(C1)c(no2)C(=O)N
• InChI: InChI=1S/C18H24N6O2/c1-2-3-5-22-7-8-24-14(11-22)9-13(20-24)10-23-6-4-16-15(12-23)17(18(19)25)21-26-16/h2-3,9H,4-8,10-12H2,1H3,(H2,19,25)/b3-2+
• InChIKey: BYNMBWVSWBENHV-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-({5-[(2E)-but-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-({5-[(2E)-2-buten-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.856535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9714822
• LogD (pH = 7.4): -0.08426699
• Log P: 0.2884296
• Molar Refractivity: 112.3278 cm^3
• Polarizability: 37.03011 Å^3
• Polar Surface Area: 93.42 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: -1.3
• LOG S: -2.0
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 5