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

• ChemBase ID: 551597
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-27-21(26)20-18(12-22-23-20)13-24-10-5-8-19(15-24)25-11-9-16-6-3-4-7-17(16)14-25/h3-4,6-7,12,19H,2,5,8-11,13-15H2,1H3,(H,22,23)
• InChIKey: ZLCDMFZXWYSWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4492191
• LogD (pH = 7.4): 2.2347627
• Log P: 2.9178824
• Molar Refractivity: 107.8425 cm^3
• Polarizability: 41.09129 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -2.58
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4