5-[6-(azepan-1-yl)pyridazin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 621065
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: n1nc(c2c3c(CNCC3)ccc2)ccc1N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1ccc(nn1)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H24N4/c1-2-4-13-23(12-3-1)19-9-8-18(21-22-19)17-7-5-6-15-14-20-11-10-16(15)17/h5-9,20H,1-4,10-14H2
• InChIKey: BNFUYMULCMCHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(azepan-1-yl)pyridazin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[6-(azepan-1-yl)pyridazin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(6-azepan-1-ylpyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24830304
• LogD (pH = 7.4): 1.447499
• Log P: 3.4045527
• Molar Refractivity: 96.5713 cm^3
• Polarizability: 37.24813 Å^3
• Polar Surface Area: 41.05 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: 2.6
• LOG S: -2.66
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2