N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 327771
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-20(18-12-16-13-21-10-5-11-24(16)23-18)22-17-8-4-9-19(17)26-14-15-6-2-1-3-7-15/h1-3,6-7,12,17,19,21H,4-5,8-11,13-14H2,(H,22,25)/t17-,19-/m1/s1
• InChIKey: LTFRUKPAWTXHPW-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73806083
• LogD (pH = 7.4): 0.9881562
• Log P: 1.8754551
• Molar Refractivity: 111.7249 cm^3
• Polarizability: 38.66329 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5