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

• ChemBase ID: 716371
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2n([C@@H](c3ccccc3)CO)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: OC[C@@H](n1ccnc1c1nn2c(c1)CNCCC2)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c24-13-17(14-5-2-1-3-6-14)22-10-8-20-18(22)16-11-15-12-19-7-4-9-23(15)21-16/h1-3,5-6,8,10-11,17,19,24H,4,7,9,12-13H2/t17-/m1/s1
• InChIKey: WMXYSWMIXMMUSS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.900053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6947634
• LogD (pH = 7.4): -0.07115906
• Log P: 1.3778554
• Molar Refractivity: 114.1395 cm^3
• Polarizability: 36.122715 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -1.89
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4