ethyl 3-[5-(1H-pyrazol-1-ylmethyl)furan-2-amido]azepane-1-carboxylate

• ChemBase ID: 699983
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(C(=O)NC2CN(C(=O)OCC)CCCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: CCOC(=O)N1CCCCC(C1)NC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H24N4O4/c1-2-25-18(24)21-10-4-3-6-14(12-21)20-17(23)16-8-7-15(26-16)13-22-11-5-9-19-22/h5,7-9,11,14H,2-4,6,10,12-13H2,1H3,(H,20,23)
• InChIKey: TWIUNIKEBBKBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[5-(1H-pyrazol-1-ylmethyl)furan-2-amido]azepane-1-carboxylate
• IUPAC Traditional name: ethyl 3-[5-(pyrazol-1-ylmethyl)furan-2-amido]azepane-1-carboxylate
• Synonyms: ethyl 3-{[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]amino}azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3117962
• LogD (pH = 7.4): 1.3119128
• Log P: 1.3119143
• Molar Refractivity: 106.2922 cm^3
• Polarizability: 36.028175 Å^3
• Polar Surface Area: 89.6 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: 0.75
• LOG S: -2.47
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6