4-(6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 501964
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1c[nH]nc1)N1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)c1cc(nc2c1cccc2)c1c[nH]nc1
• InChI: InChI=1S/C23H20N4O2/c1-29-18-7-6-16-14-27(9-8-15(16)10-18)23(28)20-11-22(17-12-24-25-13-17)26-21-5-3-2-4-19(20)21/h2-7,10-13H,8-9,14H2,1H3,(H,24,25)
• InChIKey: CBODADUFYNVREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-[(6-methoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3727572
• LogD (pH = 7.4): 3.3728356
• Log P: 3.372843
• Molar Refractivity: 111.6881 cm^3
• Polarizability: 44.48583 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.12
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3