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

• ChemBase ID: 737796
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H18N6OS/c22-14(7-12-10-20-4-5-23-15(20)18-12)17-8-11-6-13-9-16-2-1-3-21(13)19-11/h4-6,10,16H,1-3,7-9H2,(H,17,22)
• InChIKey: VAHQLFPQWNWVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• Synonyms: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0649981
• LogD (pH = 7.4): -1.4230756
• Log P: -0.16582738
• Molar Refractivity: 110.1826 cm^3
• Polarizability: 33.231976 Å^3
• Polar Surface Area: 76.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -2.83
• Polar Surface Area: 76.25 Å^2
• Rotatable Bonds: 4