5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 603680
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCCC1)C)NCc1cccs1
• InChI: InChI=1S/C20H28N4OS/c1-23-18-9-8-15(24-10-4-2-3-5-11-24)13-17(18)19(22-23)20(25)21-14-16-7-6-12-26-16/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: HLBIISUCORJADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(1-azepanyl)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06710793
• LogD (pH = 7.4): 1.590258
• Log P: 3.3319378
• Molar Refractivity: 117.72 cm^3
• Polarizability: 40.158543 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -5.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4