N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 473471
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c12nc(cn1CCS2)CNC(=O)c1n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c23-16(18-9-13-10-22-6-7-25-17(22)19-13)15-8-12(20-21-15)11-24-14-4-2-1-3-5-14/h1-5,8,10H,6-7,9,11H2,(H,18,23)(H,20,21)
• InChIKey: YWMSTNAGUXXVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.106985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9746737
• LogD (pH = 7.4): 2.0080242
• Log P: 2.0168073
• Molar Refractivity: 96.7101 cm^3
• Polarizability: 36.303844 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -5.71
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6