3-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 563960
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2cc(n[nH]2)C(=O)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N5O2S/c1-11(24)14-9-15(22-21-14)17(25)19-12-5-4-8-23(10-12)18-20-13-6-2-3-7-16(13)26-18/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,19,25)(H,21,22)
• InChIKey: NLUTVRHYYOWODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8623714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4127564
• LogD (pH = 7.4): 2.2900167
• Log P: 2.4150503
• Molar Refractivity: 99.9016 cm^3
• Polarizability: 38.237278 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.39
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4