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

• ChemBase ID: 694714
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CC(O)C
• Canonical SMILES: CC(Cn1ccnc1c1nn2c(c1)CNCCC2)O
• InChI: InChI=1S/C13H19N5O/c1-10(19)9-17-6-4-15-13(17)12-7-11-8-14-3-2-5-18(11)16-12/h4,6-7,10,14,19H,2-3,5,8-9H2,1H3
• InChIKey: IDFUZZDOOCGGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0735905
• LogD (pH = 7.4): -1.439098
• Log P: 0.010190253
• Molar Refractivity: 94.2755 cm^3
• Polarizability: 28.372282 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.37
• LOG S: -0.24
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 3