1-({5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 693746
• Molecular Formular: C17H23F2N5O
• Molecular Mass: 351.3942264
• Monoisotopic Mass: 351.18706682
• SMILES: c12n(nc(c1)CN1CC=CC1)CCCN(C(=O)[C@@H]1CC(CN1)(F)F)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CC=CC1)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C17H23F2N5O/c18-17(19)9-15(20-12-17)16(25)23-6-3-7-24-14(11-23)8-13(21-24)10-22-4-1-2-5-22/h1-2,8,15,20H,3-7,9-12H2/t15-/m0/s1
• InChIKey: XLXCPANLTKDRKO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-({5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dihydropyrrole
• Synonyms: 5-(4,4-difluoro-L-prolyl)-2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.795742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9316366
• LogD (pH = 7.4): 0.15258989
• Log P: 0.27622002
• Molar Refractivity: 101.9497 cm^3
• Polarizability: 34.231407 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.52
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3