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

• ChemBase ID: 855417
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c2n([C@H](C(=O)N)Cc3ccccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: NC(=O)[C@@H](n1ccnc1c1nn2c(c1)CNCCC2)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c20-18(26)17(11-14-5-2-1-3-6-14)24-10-8-22-19(24)16-12-15-13-21-7-4-9-25(15)23-16/h1-3,5-6,8,10,12,17,21H,4,7,9,11,13H2,(H2,20,26)/t17-/m0/s1
• InChIKey: GIQPQMQFBBMFPR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.803954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8897753
• LogD (pH = 7.4): -0.2691014
• Log P: 1.1798486
• Molar Refractivity: 120.5841 cm^3
• Polarizability: 38.63318 Å^3
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.81
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 5