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

• ChemBase ID: 449269
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-3-28-22(27)21-18(13-23-24-21)14-25(2)19-9-6-10-26(15-19)20-11-16-7-4-5-8-17(16)12-20/h4-5,7-8,13,19-20H,3,6,9-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: CFXJZZXKENITKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.163635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.058041092
• LogD (pH = 7.4): 1.2382767
• Log P: 2.8882327
• Molar Refractivity: 112.2677 cm^3
• Polarizability: 42.858295 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -3.01
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5