N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxyfuran-2-carboxamide

• ChemBase ID: 631614
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)OC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N4O4/c1-26-17-7-6-16(27-17)18(24)20-11-14-10-15-12-22(8-3-9-23(15)21-14)19(25)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: UVGQCGJEZYHMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxyfuran-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxyfuran-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methoxy-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8193865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4742969
• LogD (pH = 7.4): 0.47432503
• Log P: 0.47432554
• Molar Refractivity: 108.7223 cm^3
• Polarizability: 37.203182 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.22
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5