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

• ChemBase ID: 822964
• Molecular Formular: C17H21N5S
• Molecular Mass: 327.44714
• Monoisotopic Mass: 327.1517667
• SMILES: c1(c2n(C(c3sccc3)CC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCC(n1ccnc1c1nn2c(c1)CNCCC2)c1cccs1
• InChI: InChI=1S/C17H21N5S/c1-2-15(16-5-3-10-23-16)21-9-7-19-17(21)14-11-13-12-18-6-4-8-22(13)20-14/h3,5,7,9-11,15,18H,2,4,6,8,12H2,1H3
• InChIKey: OEZAZVOGJOTUEW-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-[1-(thiophen-2-yl)propyl]-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[1-(thiophen-2-yl)propyl]imidazole
• Synonyms: 2-{1-[1-(2-thienyl)propyl]-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): -0.21437933
• LogD (pH = 7.4): 1.4111128
• Log P: 2.8601692
• Molar Refractivity: 114.0097 cm^3
• Polarizability: 35.99301 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -1.53
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4