N-cyclopropyl-3-{5-[3-(2-fluorophenyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 380104
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C(=O)CCc1c(F)cccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C22H27FN4O2/c23-20-5-2-1-4-16(20)6-11-22(29)26-12-3-13-27-19(15-26)14-18(25-27)9-10-21(28)24-17-7-8-17/h1-2,4-5,14,17H,3,6-13,15H2,(H,24,28)
• InChIKey: BNAWMTJQOLSQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.637925
• LogD (pH = 7.4): 1.6379735
• Log P: 1.6379743
• Molar Refractivity: 119.5034 cm^3
• Polarizability: 41.30956 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -3.09
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7