N-[2-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 821867
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H19N3OS/c1-10-6-7-11(20-10)8-9-16-15(19)14-12-4-2-3-5-13(12)17-18-14/h6-7H,2-5,8-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: KILVHXMSJOVOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[2-(5-methyl-2-thienyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.443496
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1696875
• LogD (pH = 7.4): 3.1697543
• Log P: 3.169794
• Molar Refractivity: 82.0806 cm^3
• Polarizability: 30.16368 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.98
• LOG S: -5.14
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4