N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 711923
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2c(=O)[nH][nH]c2C)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-11-13(17(25)22-21-11)9-16(24)19-12-5-4-8-23(10-12)18-20-14-6-2-3-7-15(14)26-18/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,24)(H2,21,22,25)
• InChIKey: UJUFRVOLBVGPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.918849
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5296472
• LogD (pH = 7.4): 1.4245557
• Log P: 1.5316594
• Molar Refractivity: 111.0759 cm^3
• Polarizability: 38.875294 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.78
• LOG S: -3.43
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 4