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

• ChemBase ID: 491669
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)CO)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N4O4/c24-12-16-5-6-17(27-16)18(25)20-10-14-9-15-11-22(7-2-8-23(15)21-14)19(26)13-3-1-4-13/h5-6,9,13,24H,1-4,7-8,10-12H2,(H,20,25)
• InChIKey: MREHPIYTCBKCEL-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-(hydroxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-(hydroxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3046715
• LogD (pH = 7.4): -0.30464366
• Log P: -0.30464286
• Molar Refractivity: 109.6992 cm^3
• Polarizability: 37.14081 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.7
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 5