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

• ChemBase ID: 476562
• Molecular Formular: C17H18F3N5O
• Molecular Mass: 365.3529296
• Monoisotopic Mass: 365.14634488
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(C(F)(F)F)oc(c2)C)ccn1
• Canonical SMILES: Cc1oc(c(c1)Cn1ccnc1c1nn2c(c1)CNCCC2)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c1-11-7-12(15(26-11)17(18,19)20)10-24-6-4-22-16(24)14-8-13-9-21-3-2-5-25(13)23-14/h4,6-8,21H,2-3,5,9-10H2,1H3
• InChIKey: MJQHXINNYWUBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-(1-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-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): -0.93445444
• LogD (pH = 7.4): 0.6966501
• Log P: 2.1458468
• Molar Refractivity: 111.6913 cm^3
• Polarizability: 33.412754 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.84
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 4