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

• ChemBase ID: 828364
• Molecular Formular: C19H16N4OS
• Molecular Mass: 348.42154
• Monoisotopic Mass: 348.10448215
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cccn1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H16N4OS/c1-22(13-18-21-16-8-2-3-9-17(16)25-18)19(24)14-6-4-7-15(12-14)23-11-5-10-20-23/h2-12H,13H2,1H3
• InChIKey: WTOBDYXASLLOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2948143
• LogD (pH = 7.4): 3.294921
• Log P: 3.2949224
• Molar Refractivity: 98.3018 cm^3
• Polarizability: 38.816082 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: 2.66
• LOG S: -4.01
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4