N-(2-methyl-1,3-benzothiazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 785083
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H19N5OS/c1-11-19-15-9-13(4-5-16(15)24-11)20-17(23)22-8-2-3-12(10-22)14-6-7-18-21-14/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,21)(H,20,23)
• InChIKey: SGQSYAXRJUAETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.880561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.448071
• LogD (pH = 7.4): 2.4492013
• Log P: 2.4492173
• Molar Refractivity: 94.8236 cm^3
• Polarizability: 36.433384 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.18
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2