1-benzyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 680275
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C19H21N5OS/c25-18(16-11-22-23(13-16)12-15-5-2-1-3-6-15)20-9-7-17-14-26-19-21-8-4-10-24(17)19/h1-3,5-6,11,13-14H,4,7-10,12H2,(H,20,25)
• InChIKey: MNHJFYHVBHZTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.016135965
• LogD (pH = 7.4): 1.2673078
• Log P: 1.3835194
• Molar Refractivity: 117.5924 cm^3
• Polarizability: 39.317043 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.18
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6