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

• ChemBase ID: 314349
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1n[nH]c(c1)COc1ccccc1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-11-25-17(19-12)13(2)22(3)18(23)16-9-14(20-21-16)10-24-15-7-5-4-6-8-15/h4-9,11,13H,10H2,1-3H3,(H,20,21)
• InChIKey: IOGRBTGAJLQQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.076086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6045034
• LogD (pH = 7.4): 2.6037486
• Log P: 2.6046424
• Molar Refractivity: 97.4319 cm^3
• Polarizability: 36.76466 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.29
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6