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

• ChemBase ID: 349082
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCCc1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCCc1ccccc1
• InChI: InChI=1S/C20H25N5/c1-2-7-17(8-3-1)9-4-5-12-24-14-11-22-20(24)19-15-18-16-21-10-6-13-25(18)23-19/h1-3,7-8,11,14-15,21H,4-6,9-10,12-13,16H2
• InChIKey: PCQGUMNDRIKPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylbutyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(4-phenylbutyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(4-phenylbutyl)-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): 0.098585695
• LogD (pH = 7.4): 1.7366225
• Log P: 3.185989
• Molar Refractivity: 122.134 cm^3
• Polarizability: 39.13522 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -2.23
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6