(2R)-3-(benzyloxy)-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propan-1-ol

• ChemBase ID: 791810
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c2n(ccn2)[C@@H](COCc2ccccc2)CO)nn2c(c1)CNCCC2
• Canonical SMILES: OC[C@@H](n1ccnc1c1nn2c(c1)CNCCC2)COCc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c26-13-18(15-27-14-16-5-2-1-3-6-16)24-10-8-22-20(24)19-11-17-12-21-7-4-9-25(17)23-19/h1-3,5-6,8,10-11,18,21,26H,4,7,9,12-15H2/t18-/m1/s1
• InChIKey: WGBSBPSMFCRXFE-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7452381
• LogD (pH = 7.4): -0.11822701
• Log P: 1.3308799
• Molar Refractivity: 125.183 cm^3
• Polarizability: 40.494274 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -1.63
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 7