1-(cyclohexylmethyl)-N-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 361011
• Molecular Formular: C25H35N5O2S
• Molecular Mass: 469.6427
• Monoisotopic Mass: 469.25114639
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)c2sccc2)CC1)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C(=O)c1cccs1)CC1CCCCC1
• InChI: InChI=1S/C25H35N5O2S/c1-26-24(31)23-20-16-19(9-10-21(20)30(27-23)17-18-6-3-2-4-7-18)28-11-13-29(14-12-28)25(32)22-8-5-15-33-22/h5,8,15,18-19H,2-4,6-7,9-14,16-17H2,1H3,(H,26,31)
• InChIKey: DUKBVCCWCJZFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-methyl-5-[4-(2-thienylcarbonyl)-1-piperazinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5775344
• LogD (pH = 7.4): 3.3284988
• Log P: 3.3550014
• Molar Refractivity: 143.1012 cm^3
• Polarizability: 49.667843 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.21
• LOG S: -5.68
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5