1-[2-(2-phenylazetidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 861417
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1C(CC1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-14(24)21-9-5-10-23-16(13-21)12-17(20-23)19(25)22-11-8-18(22)15-6-3-2-4-7-15/h2-4,6-7,12,18H,5,8-11,13H2,1H3
• InChIKey: BBXZOLNDTBMNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-phenylazetidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2-phenylazetidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 5-acetyl-2-[(2-phenylazetidin-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73434967
• LogD (pH = 7.4): 0.7343506
• Log P: 0.7343506
• Molar Refractivity: 106.2282 cm^3
• Polarizability: 35.90142 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.79
• LOG S: -2.3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2