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

• ChemBase ID: 757618
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(c2n(C3CCN(c4nccnc4)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H24N8/c1-4-20-13-16-12-17(24-27(16)8-1)19-23-7-11-26(19)15-2-9-25(10-3-15)18-14-21-5-6-22-18/h5-7,11-12,14-15,20H,1-4,8-10,13H2
• InChIKey: LAYPORWSWRAZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]pyrazine
• IUPAC Traditional name: 2-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)piperidin-1-yl]pyrazine
• Synonyms: 2-{1-[1-(2-pyrazinyl)-4-piperidinyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7215145
• LogD (pH = 7.4): -1.0884826
• Log P: 0.36075625
• Molar Refractivity: 125.5137 cm^3
• Polarizability: 39.64843 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -1.58
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 3