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

• ChemBase ID: 756373
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCN1CCCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCN1CCCC1
• InChI: InChI=1S/C17H26N6/c1-2-8-21(7-1)9-4-10-22-12-6-19-17(22)16-13-15-14-18-5-3-11-23(15)20-16/h6,12-13,18H,1-5,7-11,14H2
• InChIKey: RWSKVFXNBDGCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(pyrrolidin-1-yl)propyl]imidazole
• Synonyms: 2-{1-[3-(1-pyrrolidinyl)propyl]-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): -5.7317805
• LogD (pH = 7.4): -3.1550245
• Log P: 0.768119
• Molar Refractivity: 113.9899 cm^3
• Polarizability: 35.919445 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: -0.15
• LOG S: -1.67
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5