3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 765672
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N3O2S/c22-17(15-8-4-10-24-15)12-5-3-9-21(11-12)18(23)16-13-6-1-2-7-14(13)19-20-16/h4,8,10,12H,1-3,5-7,9,11H2,(H,19,20)
• InChIKey: VMVNDVYGIWTFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• Synonyms: [1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-yl](2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.073755
• LogD (pH = 7.4): 3.0737588
• Log P: 3.0737588
• Molar Refractivity: 94.6938 cm^3
• Polarizability: 35.133804 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -3.02
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3