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

• ChemBase ID: 612231
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c1(c2n([C@H](C3CCCCC3)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C[C@H](n1ccnc1c1cc2n(n1)CCCNC2)C1CCCCC1
• InChI: InChI=1S/C18H27N5/c1-14(15-6-3-2-4-7-15)22-11-9-20-18(22)17-12-16-13-19-8-5-10-23(16)21-17/h9,11-12,14-15,19H,2-8,10,13H2,1H3/t14-/m0/s1
• InChIKey: QRDWEXKUSHFSIA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1-cyclohexylethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(1S)-1-cyclohexylethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(1R)-1-cyclohexylethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26770556
• LogD (pH = 7.4): 1.3653356
• Log P: 2.8145754
• Molar Refractivity: 113.7282 cm^3
• Polarizability: 36.238106 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -1.95
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3