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

• ChemBase ID: 383804
• Molecular Formular: C16H16F3N5O
• Molecular Mass: 351.3263496
• Monoisotopic Mass: 351.13069482
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(C(F)(F)F)oc(c2)C)ccn1
• Canonical SMILES: Cc1oc(c(c1)Cn1ccnc1c1nn2c(c1)CNCC2)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O/c1-10-6-11(14(25-10)16(17,18)19)9-23-4-3-21-15(23)13-7-12-8-20-2-5-24(12)22-13/h3-4,6-7,20H,2,5,8-9H2,1H3
• InChIKey: AXCWUUZFVCSFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-(1-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28906643
• LogD (pH = 7.4): 1.5177441
• Log P: 2.085887
• Molar Refractivity: 106.8259 cm^3
• Polarizability: 31.596891 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: 0.76
• LOG S: -1.4
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 4