methyl 5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 559018
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H17N5O3S/c1-10-13(20-6-7-25-16(20)17-10)14(22)19-4-3-5-21-11(9-19)8-12(18-21)15(23)24-2/h6-8H,3-5,9H2,1-2H3
• InChIKey: XJGIAEFEISNGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-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): 0.29188585
• LogD (pH = 7.4): 0.29270044
• Log P: 0.29271084
• Molar Refractivity: 114.7964 cm^3
• Polarizability: 34.19385 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.13
• LOG S: -2.78
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3