N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase ID: 338821
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C19H21N5O2S/c1-12-22-24(14-7-4-3-5-8-14)19(26)23(12)11-17(25)21-15-9-6-10-16-18(15)20-13(2)27-16/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,21,25)
• InChIKey: HERCORXFCVZRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC Traditional name: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• Synonyms: 2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2987032
• LogD (pH = 7.4): 2.3013575
• Log P: 2.301393
• Molar Refractivity: 101.4746 cm^3
• Polarizability: 38.80048 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.58
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 4