1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 647690
• Molecular Formular: C16H19N7S
• Molecular Mass: 341.43396
• Monoisotopic Mass: 341.14226464
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n3c(=NCC3)sc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1csc2=NCCn12
• InChI: InChI=1S/C16H19N7S/c1-2-17-9-12-8-14(20-23(12)5-1)15-18-3-6-21(15)10-13-11-24-16-19-4-7-22(13)16/h3,6,8,11,17H,1-2,4-5,7,9-10H2
• InChIKey: QBTMQIPSPHERJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-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): -3.2397416
• LogD (pH = 7.4): -1.1138442
• Log P: 0.34742182
• Molar Refractivity: 117.8769 cm^3
• Polarizability: 36.611607 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.11
• LOG S: -2.05
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3