2-benzamido-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 595082
• Molecular Formular: C21H21N5O3S
• Molecular Mass: 423.48814
• Monoisotopic Mass: 423.13651056
• SMILES: c12c(nc(s1)NC(=O)c1ccccc1)CC(C(=O)NCc1c(n(nc1)C)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C21H21N5O3S/c1-12-15(11-23-26(12)2)10-22-19(28)14-8-16-18(17(27)9-14)30-21(24-16)25-20(29)13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,22,28)(H,24,25,29)
• InChIKey: VXCIBPPAGBNRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzamido-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-benzamido-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-(benzoylamino)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.050357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7135403
• LogD (pH = 7.4): 1.7137678
• Log P: 1.71378
• Molar Refractivity: 125.5267 cm^3
• Polarizability: 42.31444 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.37
• LOG S: -4.93
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5