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

• ChemBase ID: 788929
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c1(c2n(c3c(nccc3)O)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Oc1ncccc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H16N6O/c22-15-13(3-1-5-18-15)20-8-6-17-14(20)12-9-11-10-16-4-2-7-21(11)19-12/h1,3,5-6,8-9,16H,2,4,7,10H2,(H,18,22)
• InChIKey: GMNKWJNALAZLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0203664
• LogD (pH = 7.4): -0.43279177
• Log P: 1.0148954
• Molar Refractivity: 113.7988 cm^3
• Polarizability: 32.296413 Å^3
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.16
• LOG S: -0.67
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 2