3-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopentylpropanamide

• ChemBase ID: 723757
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-22(23-19-9-4-5-10-19)12-11-20-15-21-17-25(13-6-14-26(21)24-20)16-18-7-2-1-3-8-18/h1-3,7-8,15,19H,4-6,9-14,16-17H2,(H,23,27)
• InChIKey: JDYBLBQBCZDTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48050347
• LogD (pH = 7.4): 2.1673107
• Log P: 2.6030798
• Molar Refractivity: 119.5075 cm^3
• Polarizability: 41.865215 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6