1-(6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)azepane

• ChemBase ID: 319888
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1nc(c2c3c([nH]cc3)ncc2)ccc1N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1ccc(nn1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5/c1-2-4-12-22(11-3-1)16-6-5-15(20-21-16)13-7-9-18-17-14(13)8-10-19-17/h5-10H,1-4,11-12H2,(H,18,19)
• InChIKey: WHDLDUKTJWNETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)azepane
• IUPAC Traditional name: 1-(6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)azepane
• Synonyms: 4-(6-azepan-1-ylpyridazin-3-yl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0468507
• LogD (pH = 7.4): 3.0547652
• Log P: 3.054867
• Molar Refractivity: 88.8959 cm^3
• Polarizability: 34.64511 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.0
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2