3-(3-{octahydropyrrolo[1,2-a]piperazin-2-yl}propyl)-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 731248
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: n1[nH]c(c2c1CCCC2)CCCN1CC2N(CC1)CCC2
• Canonical SMILES: C1CN2C(C1)CN(CC2)CCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H28N4/c1-2-7-16-15(6-1)17(19-18-16)8-4-9-20-11-12-21-10-3-5-14(21)13-20/h14H,1-13H2,(H,18,19)
• InChIKey: HBFBWUUCPGEVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{octahydropyrrolo[1,2-a]piperazin-2-yl}propyl)-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-(3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}propyl)-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 3-[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)propyl]-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.241093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0941365
• LogD (pH = 7.4): -0.040350325
• Log P: 2.3550043
• Molar Refractivity: 87.9953 cm^3
• Polarizability: 33.55186 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -2.21
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4