5-(4-cyclopentylpiperazin-1-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 849053
• Molecular Formular: C25H37N5O2
• Molecular Mass: 439.59358
• Monoisotopic Mass: 439.29472545
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C25H37N5O2/c1-3-30-23-9-8-21(29-13-11-28(12-14-29)20-6-4-5-7-20)16-22(23)24(26-30)25(31)27(2)17-19-10-15-32-18-19/h10,15,18,20-21H,3-9,11-14,16-17H2,1-2H3
• InChIKey: GXKBMVMJOKHANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclopentylpiperazin-1-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(4-cyclopentylpiperazin-1-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(4-cyclopentyl-1-piperazinyl)-1-ethyl-N-(3-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1500866
• LogD (pH = 7.4): 1.4483827
• Log P: 3.0466726
• Molar Refractivity: 138.7091 cm^3
• Polarizability: 48.37183 Å^3
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.61
• LOG S: -2.86
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 5