N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide

• ChemBase ID: 684309
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1COCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(15-7-10-25-14-15)20-12-16-11-18-13-22(8-4-9-23(18)21-16)17-5-2-1-3-6-17/h11,15,17H,1-10,12-14H2,(H,20,24)
• InChIKey: PRYRMDPDPFIUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.478192
• LogD (pH = 7.4): 0.29504326
• Log P: 1.1086406
• Molar Refractivity: 108.6829 cm^3
• Polarizability: 37.76235 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.15
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4