N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzothiazol-5-amine

• ChemBase ID: 463982
• Molecular Formular: C12H12N4S
• Molecular Mass: 244.31548
• Monoisotopic Mass: 244.0782674
• SMILES: n1[nH]c(cc1CNc1cc2ncsc2cc1)C
• Canonical SMILES: Cc1[nH]nc(c1)CNc1ccc2c(c1)ncs2
• InChI: InChI=1S/C12H12N4S/c1-8-4-10(16-15-8)6-13-9-2-3-12-11(5-9)14-7-17-12/h2-5,7,13H,6H2,1H3,(H,15,16)
• InChIKey: GJCMVGNROSYFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzothiazol-5-amine
• IUPAC Traditional name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzothiazol-5-amine
• Synonyms: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzothiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8911976
• LogD (pH = 7.4): 1.8958799
• Log P: 1.8959402
• Molar Refractivity: 70.25 cm^3
• Polarizability: 26.75385 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.41
• LOG S: -3.03
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3