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

• ChemBase ID: 719232
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1CCCCC1
• Canonical SMILES: C1CCN(CC1)CCn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H26N6/c1-2-7-21(8-3-1)11-12-22-10-6-19-17(22)16-13-15-14-18-5-4-9-23(15)20-16/h6,10,13,18H,1-5,7-9,11-12,14H2
• InChIKey: XLMJOUJTKGCCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]piperidine
• Synonyms: 2-{1-[2-(1-piperidinyl)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): -5.1316266
• LogD (pH = 7.4): -2.007215
• Log P: 1.1527278
• Molar Refractivity: 113.7255 cm^3
• Polarizability: 35.9194 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: 0.2
• LOG S: -1.97
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4