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

• ChemBase ID: 617738
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(cc([nH]n1)N)C(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H15N5OS/c15-12-8-10(18-19-12)14(20)16-7-3-6-13-17-9-4-1-2-5-11(9)21-13/h1-2,4-5,8H,3,6-7H2,(H,16,20)(H3,15,18,19)
• InChIKey: DBPQEWSFMSBRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.792376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4613051
• LogD (pH = 7.4): 1.4597858
• Log P: 1.461501
• Molar Refractivity: 81.7669 cm^3
• Polarizability: 31.534142 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.84
• LOG S: -2.12
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5