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

• ChemBase ID: 832107
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c1(c2n(c3ccc(n4nccc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N7/c1-7-20-14-17-13-18(23-26(17)11-1)19-21-9-12-24(19)15-3-5-16(6-4-15)25-10-2-8-22-25/h2-6,8-10,12-13,20H,1,7,11,14H2
• InChIKey: GAFXJFXAPAUQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrazol-1-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[4-(pyrazol-1-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[4-(1H-pyrazol-1-yl)phenyl]-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): -1.0105025
• LogD (pH = 7.4): 0.57966053
• Log P: 2.0274942
• Molar Refractivity: 132.023 cm^3
• Polarizability: 39.674423 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -2.08
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3