1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 525429
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c1(c2n(c3cc(C4=NCCN4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1c1cccc(c1)C1=NCCN1
• InChI: InChI=1S/C19H21N7/c1-3-14(18-21-6-7-22-18)11-15(4-1)25-10-8-23-19(25)17-12-16-13-20-5-2-9-26(16)24-17/h1,3-4,8,10-12,20H,2,5-7,9,13H2,(H,21,22)
• InChIKey: CTWLIKWOMGJCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[3-(4,5-dihydro-1H-imidazol-2-yl)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: 2
• LogD (pH = 5.5): -4.2464275
• LogD (pH = 7.4): -2.2402475
• Log P: 1.1919047
• Molar Refractivity: 132.6212 cm^3
• Polarizability: 39.234364 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -3.09
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 3