methyl 5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 350735
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1nc3n(c1)ccs3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N5O3S/c1-24-15(23)13-8-12-10-19(3-2-4-21(12)18-13)14(22)7-11-9-20-5-6-25-16(20)17-11/h5-6,8-9H,2-4,7,10H2,1H3
• InChIKey: CZJMWDMMLNPUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5937383
• LogD (pH = 7.4): 0.60718113
• Log P: 0.60735524
• Molar Refractivity: 114.0068 cm^3
• Polarizability: 34.45949 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -3.18
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4