4-[5-(3,4-dimethylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 671444
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ccc(c(c1)C)C)N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-15-4-5-17(12-16(15)2)20(26)24-6-3-7-25-18(14-24)13-19(22-25)21(27)23-8-10-28-11-9-23/h4-5,12-13H,3,6-11,14H2,1-2H3
• InChIKey: HAVVJVLAMZMICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3,4-dimethylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(3,4-dimethylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 5-(3,4-dimethylbenzoyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7241914
• LogD (pH = 7.4): 1.7241924
• Log P: 1.7241924
• Molar Refractivity: 118.8764 cm^3
• Polarizability: 39.926064 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -3.01
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2