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

• ChemBase ID: 655652
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H15N5O2S/c1-9-8-13(21-20-9)15(23)18-12-5-3-4-11(10(12)2)14(22)19-16-17-6-7-24-16/h3-8H,1-2H3,(H,18,23)(H,20,21)(H,17,19,22)
• InChIKey: XDLQDLZXICPUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.565617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3688958
• LogD (pH = 7.4): 2.3661504
• Log P: 2.369035
• Molar Refractivity: 95.0043 cm^3
• Polarizability: 33.737392 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -3.24
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4