4-(3-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)isoquinoline

• ChemBase ID: 415045
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: n1c(ccn1CCN1CCOCC1)c1cc(c2c3c(cnc2)cccc3)ccc1
• Canonical SMILES: O1CCN(CC1)CCn1ccc(n1)c1cccc(c1)c1cncc2c1cccc2
• InChI: InChI=1S/C24H24N4O/c1-2-7-22-21(4-1)17-25-18-23(22)19-5-3-6-20(16-19)24-8-9-28(26-24)11-10-27-12-14-29-15-13-27/h1-9,16-18H,10-15H2
• InChIKey: IBRNUCKRQFTQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)isoquinoline
• IUPAC Traditional name: 4-(3-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}phenyl)isoquinoline
• Synonyms: 4-(3-{1-[2-(4-morpholinyl)ethyl]-1H-pyrazol-3-yl}phenyl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.033353
• LogD (pH = 7.4): 3.4995697
• Log P: 3.6533554
• Molar Refractivity: 126.2487 cm^3
• Polarizability: 48.301716 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.88
• LOG S: -4.31
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4