N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 736809
• Molecular Formular: C21H18N4OS
• Molecular Mass: 374.45882
• Monoisotopic Mass: 374.12013222
• SMILES: n1c(scc1CN(C(=O)c1cc(n2nccc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cccn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C21H18N4OS/c1-24(14-18-15-27-20(23-18)16-7-3-2-4-8-16)21(26)17-9-5-10-19(13-17)25-12-6-11-22-25/h2-13,15H,14H2,1H3
• InChIKey: ZZDZLGMYNOYKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8463998
• LogD (pH = 7.4): 3.8465626
• Log P: 3.8465648
• Molar Refractivity: 117.6919 cm^3
• Polarizability: 41.56695 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.6
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5