methyl 5-(1-benzoylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 375156
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(nn2c(c1)CN(C1CCN(C(=O)c3ccccc3)CC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-28-21(27)19-14-18-15-24(10-5-11-25(18)22-19)17-8-12-23(13-9-17)20(26)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13,15H2,1H3
• InChIKey: VJLZJGWJZXZFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1-benzoylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(1-benzoylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-(1-benzoylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.67332
• LogD (pH = 7.4): 1.0130918
• Log P: 1.4481407
• Molar Refractivity: 118.3241 cm^3
• Polarizability: 40.57108 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -2.87
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4