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

• ChemBase ID: 666893
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2n(c3ccc(OCC4OCCC4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C21H25N5O2/c1-3-19(27-12-1)15-28-18-6-4-16(5-7-18)25-11-9-23-21(25)20-13-17-14-22-8-2-10-26(17)24-20/h4-7,9,11,13,19,22H,1-3,8,10,12,14-15H2
• InChIKey: FAOHYMXKWATDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(oxolan-2-ylmethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[4-(oxolan-2-ylmethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[4-(tetrahydro-2-furanylmethoxy)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83534545
• LogD (pH = 7.4): 0.7547605
• Log P: 2.2025936
• Molar Refractivity: 138.3792 cm^3
• Polarizability: 42.425987 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.2
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5