1-cyclopentyl-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 463435
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2CN(C(=O)C2)C2CCCC2)ccn1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28N6O/c27-19-10-15(14-25(19)16-4-1-2-5-16)13-24-9-7-22-20(24)18-11-17-12-21-6-3-8-26(17)23-18/h7,9,11,15-16,21H,1-6,8,10,12-14H2
• InChIKey: NWSMTIAHZAFZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-{[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3160107
• LogD (pH = 7.4): -0.6784423
• Log P: 0.7709139
• Molar Refractivity: 125.1724 cm^3
• Polarizability: 40.47465 Å^3
• Polar Surface Area: 67.98 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: -0.32
• LOG S: -2.92
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4