ethyl 4-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 614756
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(c(CN(Cc2cscc2)CC2OCCC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H23N3O3S/c1-2-22-17(21)16-14(8-18-19-16)10-20(9-13-5-7-24-12-13)11-15-4-3-6-23-15/h5,7-8,12,15H,2-4,6,9-11H2,1H3,(H,18,19)
• InChIKey: JRUXMIKYNRNOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.96551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4879587
• LogD (pH = 7.4): 2.6124663
• Log P: 2.6884658
• Molar Refractivity: 94.6631 cm^3
• Polarizability: 36.067013 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -3.33
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 9