ethyl 4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 516282
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H32N4O4/c1-4-31-23(28)22-18(12-24-25-22)13-26-8-5-6-19(15-26)27-9-7-16-10-20(29-2)21(30-3)11-17(16)14-27/h10-12,19H,4-9,13-15H2,1-3H3,(H,24,25)
• InChIKey: RVBUGSURVWVXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969167
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.31296712
• LogD (pH = 7.4): 2.07492
• Log P: 2.69819
• Molar Refractivity: 120.7689 cm^3
• Polarizability: 46.137478 Å^3
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.09
• LOG S: -2.33
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 4