N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 847474
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N4OS/c1-11(2)20-9-12(8-17-20)16(21)19(3)10-15-18-13-6-4-5-7-14(13)22-15/h4-9,11H,10H2,1-3H3
• InChIKey: AKZCBNQLYRDJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-1-isopropyl-N-methylpyrazole-4-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.410284
• LogD (pH = 7.4): 2.410346
• Log P: 2.4103467
• Molar Refractivity: 98.0109 cm^3
• Polarizability: 33.98855 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.21
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4