5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 726667
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H24N4OS/c1-3-10-21-12(2)13(11-19-21)17(22)18-9-8-16-20-14-6-4-5-7-15(14)23-16/h11H,3-10H2,1-2H3,(H,18,22)
• InChIKey: VNTPUZSWPIQPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.72
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.63

JChem

• Molar Refractivity: 104.2027 cm^3
• Polarizability: 34.73324 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.765382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7055235
• LogD (pH = 7.4): 2.7063577
• Log P: 2.7063687