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

• ChemBase ID: 776960
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1CC(CC1)c1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-2-5-18(6-3-1)19-7-11-26(17-19)13-14-27-12-9-24-22(27)21-15-20-16-23-8-4-10-28(20)25-21/h1-3,5-6,9,12,15,19,23H,4,7-8,10-11,13-14,16-17H2
• InChIKey: IOCYSMAINRBVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-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): -4.1649942
• LogD (pH = 7.4): -1.1665331
• Log P: 2.2069361
• Molar Refractivity: 133.6911 cm^3
• Polarizability: 43.610886 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -1.77
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5