N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 491461
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CCC(C(=O)N(Cc1nc2c(s1)cccc2)C)n1cccn1
• InChI: InChI=1S/C16H18N4OS/c1-3-13(20-10-6-9-17-20)16(21)19(2)11-15-18-12-7-4-5-8-14(12)22-15/h4-10,13H,3,11H2,1-2H3
• InChIKey: KPWTXEPPTQNSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(pyrazol-1-yl)butanamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5484958
• LogD (pH = 7.4): 2.5486488
• Log P: 2.5486507
• Molar Refractivity: 96.6898 cm^3
• Polarizability: 34.279583 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.93
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5