1-(2-ethoxyethyl)-N,3-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 604767
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C16H24N4O2S/c1-5-22-9-8-20-14(10-12(2)18-20)16(21)19(4)7-6-15-13(3)17-11-23-15/h10-11H,5-9H2,1-4H3
• InChIKey: USGYVRBLVPWBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N,3-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-(2-ethoxyethyl)-N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N,3-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9956039
• LogD (pH = 7.4): 0.99603325
• Log P: 0.99603873
• Molar Refractivity: 103.1563 cm^3
• Polarizability: 34.416924 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.06
• LOG S: -3.02
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8