1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 746767
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1(ncc(c1)C(=O)NCc1nc2c(s1)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H20N4O2S/c1-25-16-8-4-3-7-15(16)23-12-13(10-21-23)19(24)20-11-18-22-14-6-2-5-9-17(14)26-18/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H,20,24)
• InChIKey: SYKKMVYFEQNONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8903353
• LogD (pH = 7.4): 2.8907452
• Log P: 2.8907514
• Molar Refractivity: 101.0025 cm^3
• Polarizability: 38.46202 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -5.51
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5