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

• ChemBase ID: 718075
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H30N4O2/c27-22(11-10-18-14-19-15-23-12-5-13-26(19)25-18)24-20-8-4-9-21(20)28-16-17-6-2-1-3-7-17/h1-3,6-7,14,20-21,23H,4-5,8-13,15-16H2,(H,24,27)/t20-,21-/m1/s1
• InChIKey: CCQSGBQMYHFGAE-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1075813
• LogD (pH = 7.4): 0.5138448
• Log P: 1.7882549
• Molar Refractivity: 120.3255 cm^3
• Polarizability: 42.55051 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -3.02
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7