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

• ChemBase ID: 369433
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCOc1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCOc1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-5-16(6-3-1)24-12-11-22-10-8-20-18(22)17-13-15-14-19-7-4-9-23(15)21-17/h1-3,5-6,8,10,13,19H,4,7,9,11-12,14H2
• InChIKey: MKKNNEKZPCSFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2-phenoxyethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(2-phenoxyethyl)-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): -1.1563656
• LogD (pH = 7.4): 0.47847095
• Log P: 1.9277668
• Molar Refractivity: 114.1166 cm^3
• Polarizability: 36.183678 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: 0.7
• LOG S: -1.15
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5