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

• ChemBase ID: 579050
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(c2n([C@@H]3CN(CC3)Cc3ccccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H26N6/c1-2-5-17(6-3-1)15-25-11-7-18(16-25)26-12-9-23-21(26)20-13-19-14-22-8-4-10-27(19)24-20/h1-3,5-6,9,12-13,18,22H,4,7-8,10-11,14-16H2/t18-/m0/s1
• InChIKey: LMEURUXRQCCDKG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(3R)-1-benzyl-3-pyrrolidinyl]-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): -4.2699776
• LogD (pH = 7.4): -1.0979476
• Log P: 1.9750367
• Molar Refractivity: 128.7627 cm^3
• Polarizability: 41.842846 Å^3
• Polar Surface Area: 50.91 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: 0.47
• LOG S: -1.24
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4