1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 466363
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H19N5OS/c1-11-4-5-16(24-11)14-9-15(21-20-14)17(23)22-8-2-3-12(10-22)13-6-7-18-19-13/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: DOSYYXURTCRFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.964702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4101758
• LogD (pH = 7.4): 2.399098
• Log P: 2.4104853
• Molar Refractivity: 95.5338 cm^3
• Polarizability: 36.23718 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.71
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3