N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 750299
• Molecular Formular: C12H11N9OS
• Molecular Mass: 329.34044
• Monoisotopic Mass: 329.08072702
• SMILES: c1(n2nnnc2)c(C(=O)NCCc2nc3n(c2)ccs3)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C12H11N9OS/c22-11(9-5-14-17-10(9)21-7-15-18-19-21)13-2-1-8-6-20-3-4-23-12(20)16-8/h3-7H,1-2H2,(H,13,22)(H,14,17)
• InChIKey: SLVWXUKUATZDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.087097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17280374
• LogD (pH = 7.4): -0.15366778
• Log P: -0.15340929
• Molar Refractivity: 97.2131 cm^3
• Polarizability: 29.776062 Å^3
• Polar Surface Area: 118.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -3.19
• Polar Surface Area: 118.68 Å^2
• Rotatable Bonds: 5