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

• ChemBase ID: 656984
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCOCC
• Canonical SMILES: CCOCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H21N5O/c1-2-20-9-8-18-7-5-16-14(18)13-10-12-11-15-4-3-6-19(12)17-13/h5,7,10,15H,2-4,6,8-9,11H2,1H3
• InChIKey: PUHKJRFUAUNMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2-ethoxyethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(2-ethoxyethyl)-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): -2.4906082
• LogD (pH = 7.4): -0.85574675
• Log P: 0.59354967
• Molar Refractivity: 99.3565 cm^3
• Polarizability: 30.284708 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -0.93
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5