1-[3-(propan-2-yloxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 665607
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c2n(c3cc(OC(C)C)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC(Oc1cccc(c1)n1ccnc1c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C19H23N5O/c1-14(2)25-17-6-3-5-15(11-17)23-10-8-21-19(23)18-12-16-13-20-7-4-9-24(16)22-18/h3,5-6,8,10-12,14,20H,4,7,9,13H2,1-2H3
• InChIKey: TWELDJFLEFSNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48048246
• LogD (pH = 7.4): 1.109556
• Log P: 2.5573874
• Molar Refractivity: 129.2919 cm^3
• Polarizability: 38.79654 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.79
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4