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

• ChemBase ID: 663705
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCc1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCc1ccccc1
• InChI: InChI=1S/C19H23N5/c1-2-6-16(7-3-1)8-4-11-23-13-10-21-19(23)18-14-17-15-20-9-5-12-24(17)22-18/h1-3,6-7,10,13-14,20H,4-5,8-9,11-12,15H2
• InChIKey: GLACFCQDVRPSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3459678
• LogD (pH = 7.4): 1.292054
• Log P: 2.7414203
• Molar Refractivity: 117.533 cm^3
• Polarizability: 37.289787 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -1.73
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5