N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 845239
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cnc(s1)c1ccccc1OC)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-7-13-10-16(23(2)22-13)18(24)20-11-14-12-21-19(26-14)15-8-5-6-9-17(15)25-3/h5-6,8-10,12H,4,7,11H2,1-3H3,(H,20,24)
• InChIKey: OZAJHRZRWDLAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0544858
• LogD (pH = 7.4): 3.0546997
• Log P: 3.0547023
• Molar Refractivity: 123.8033 cm^3
• Polarizability: 39.19914 Å^3
• Polar Surface Area: 69.04 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: 2.97
• LOG S: -4.44
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7