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

• ChemBase ID: 757497
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(c2n(ccn2)C2CCC2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCC1
• InChI: InChI=1S/C14H19N5/c1-3-11(4-1)18-8-6-16-14(18)13-9-12-10-15-5-2-7-19(12)17-13/h6,8-9,11,15H,1-5,7,10H2
• InChIKey: WNKKJZLLNQBMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-cyclobutyl-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-(1-cyclobutyl-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): -1.888432
• LogD (pH = 7.4): -0.2553896
• Log P: 1.1938504
• Molar Refractivity: 95.3766 cm^3
• Polarizability: 28.863873 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.29
• LOG S: -1.13
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 2