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

• ChemBase ID: 758252
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1CCCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCN1CCCC1
• InChI: InChI=1S/C16H24N6/c1-2-7-20(6-1)10-11-21-9-5-18-16(21)15-12-14-13-17-4-3-8-22(14)19-15/h5,9,12,17H,1-4,6-8,10-11,13H2
• InChIKey: SKBQNHMPHDJCGL-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-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(pyrrolidin-1-yl)ethyl]imidazole
• Synonyms: 2-{1-[2-(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): -5.6349835
• LogD (pH = 7.4): -2.5849955
• Log P: 0.7081592
• Molar Refractivity: 109.1245 cm^3
• Polarizability: 34.076004 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: -0.37
• LOG S: -1.38
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4