4-benzoyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine

• ChemBase ID: 603987
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1n2c(cc1CN1CCC(C(=O)c3ccccc3)CC1)CNCCC2
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H26N4O/c25-20(16-5-2-1-3-6-16)17-7-11-23(12-8-17)15-18-13-19-14-21-9-4-10-24(19)22-18/h1-3,5-6,13,17,21H,4,7-12,14-15H2
• InChIKey: GJPUNPCCQYUBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• IUPAC Traditional name: 4-benzoyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• Synonyms: phenyl[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.506542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2988424
• LogD (pH = 7.4): 0.31000662
• Log P: 1.618109
• Molar Refractivity: 111.2028 cm^3
• Polarizability: 38.553764 Å^3
• Polar Surface Area: 50.16 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: 1.12
• LOG S: -1.62
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4