N-cyclopentyl-3-[5-(oxan-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 776532
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C1CCOCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)C1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c25-20(21-16-4-1-2-5-16)7-6-17-14-19-15-23(10-3-11-24(19)22-17)18-8-12-26-13-9-18/h14,16,18H,1-13,15H2,(H,21,25)
• InChIKey: YWANEBXJGIKNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-[5-(oxan-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC Traditional name: N-cyclopentyl-3-[5-(oxan-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• Synonyms: N-cyclopentyl-3-[5-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.473863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.629608
• LogD (pH = 7.4): 0.13482998
• Log P: 0.8397929
• Molar Refractivity: 113.3704 cm^3
• Polarizability: 39.602825 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.82
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5