ethyl 4-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 451670
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(c(c[nH]n1)CN(Cc1occc1)CCN1CCOCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-2-25-18(23)17-15(12-19-20-17)13-22(14-16-4-3-9-26-16)6-5-21-7-10-24-11-8-21/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3,(H,19,20)
• InChIKey: RIWHNDOCAJQGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[(2-furylmethyl)(2-morpholin-4-ylethyl)amino]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0027268464
• LogD (pH = 7.4): 1.2453885
• Log P: 1.3498256
• Molar Refractivity: 98.7871 cm^3
• Polarizability: 37.651524 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.31
• LOG S: -2.81
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 10