1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 708388
• Molecular Formular: C16H18N8S
• Molecular Mass: 354.43272
• Monoisotopic Mass: 354.13751362
• SMILES: c1(c2n(C(c3nc4n(c3)ncs4)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC(n1ccnc1c1nn2c(c1)CNCCC2)c1cn2c(n1)scn2
• InChI: InChI=1S/C16H18N8S/c1-11(14-9-24-16(20-14)25-10-19-24)22-6-4-18-15(22)13-7-12-8-17-3-2-5-23(12)21-13/h4,6-7,9-11,17H,2-3,5,8H2,1H3
• InChIKey: KMCNNQKDTYWUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-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): -1.606514
• LogD (pH = 7.4): 0.018829431
• Log P: 1.4678779
• Molar Refractivity: 137.6998 cm^3
• Polarizability: 36.302944 Å^3
• Polar Surface Area: 77.86 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: -0.94
• LOG S: -1.28
• Polar Surface Area: 77.86 Å^2
• Rotatable Bonds: 3