N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase ID: 346895
• Molecular Formular: C26H31N7O2
• Molecular Mass: 473.57004
• Monoisotopic Mass: 473.25392327
• SMILES: N1(c2nnc(OCC(=O)NCCCN3c4c(CC3)cccc4)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)c1ccccn1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C26H31N7O2/c34-25(28-13-5-14-31-15-11-21-6-1-2-7-22(21)31)20-35-26-10-9-24(29-30-26)33-18-16-32(17-19-33)23-8-3-4-12-27-23/h1-4,6-10,12H,5,11,13-20H2,(H,28,34)
• InChIKey: XVSAAQSIUZYGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885711
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0091279
• LogD (pH = 7.4): 2.8917248
• Log P: 2.9344456
• Molar Refractivity: 139.4845 cm^3
• Polarizability: 50.871403 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -5.89
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 9