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

• ChemBase ID: 784077
• Molecular Formular: C16H17F3N4O
• Molecular Mass: 338.3275896
• Monoisotopic Mass: 338.13544584
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H17F3N4O/c17-12-3-4-13(16(19)15(12)18)21-14(24)5-2-10-8-11-9-20-6-1-7-23(11)22-10/h3-4,8,20H,1-2,5-7,9H2,(H,21,24)
• InChIKey: YIPAPHVIXVXLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3092992
• LogD (pH = 7.4): 0.31211644
• Log P: 1.5865313
• Molar Refractivity: 95.3946 cm^3
• Polarizability: 30.711641 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -2.82
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4