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

• ChemBase ID: 500258
• Molecular Formular: C26H29N7O2
• Molecular Mass: 471.55416
• Monoisotopic Mass: 471.2382732
• SMILES: n1(ccc2c1cccc2)CCCNC(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)c1ccccn1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C26H29N7O2/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/h1-4,6-12,15H,5,13-14,16-20H2,(H,28,34)
• InChIKey: YPETYFBVVURTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906589
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.241328
• LogD (pH = 7.4): 3.0670066
• Log P: 3.1089513
• Molar Refractivity: 137.7295 cm^3
• Polarizability: 52.04813 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -7.5
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 9