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

• ChemBase ID: 857205
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCCCN1CCOCC1
• Canonical SMILES: C(CCn1ccnc1c1nn2c(c1)CNCCC2)CCN1CCOCC1
• InChI: InChI=1S/C19H30N6O/c1(2-7-23-11-13-26-14-12-23)3-8-24-10-6-21-19(24)18-15-17-16-20-5-4-9-25(17)22-18/h6,10,15,20H,1-5,7-9,11-14,16H2
• InChIKey: AXBMRMPMLZWFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.131435
• LogD (pH = 7.4): -0.7977491
• Log P: 1.1057523
• Molar Refractivity: 124.769 cm^3
• Polarizability: 40.29113 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -1.51
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 7