1-ethyl-N-(2-hydroxyethyl)-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 598169
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1CC)C(C)C)Cc1nccs1
• InChI: InChI=1S/C15H22N4O2S/c1-4-19-13(9-12(17-19)11(2)3)15(21)18(6-7-20)10-14-16-5-8-22-14/h5,8-9,11,20H,4,6-7,10H2,1-3H3
• InChIKey: OTOJGNHQLPMZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(2-hydroxyethyl)-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(2-hydroxyethyl)-5-isopropyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-(2-hydroxyethyl)-3-isopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1168684
• LogD (pH = 7.4): 1.1171267
• Log P: 1.11713
• Molar Refractivity: 97.6925 cm^3
• Polarizability: 32.596546 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.19
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7