N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 833826
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(n[nH]c2)CCC)CCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-2-6-15-14(11-20-23-15)18(25)21-13-7-5-10-24(12-13)19-22-16-8-3-4-9-17(16)26-19/h3-4,8-9,11,13H,2,5-7,10,12H2,1H3,(H,20,23)(H,21,25)
• InChIKey: SXZRNISSKUIIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-propyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.585061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8274128
• LogD (pH = 7.4): 3.827737
• Log P: 3.828026
• Molar Refractivity: 103.8127 cm^3
• Polarizability: 39.913788 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.6
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5