2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}acetic acid

• ChemBase ID: 538239
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: c1(C(NC(=O)c2cc(oc2)CN2CCOCC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C17H22N4O5/c1-10-14(11(2)20-19-10)15(17(23)24)18-16(22)12-7-13(26-9-12)8-21-3-5-25-6-4-21/h7,9,15H,3-6,8H2,1-2H3,(H,18,22)(H,19,20)(H,23,24)
• InChIKey: TXEQDSQQNLRDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({[5-(morpholin-4-ylmethyl)furan-3-yl]formamido})acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[5-(4-morpholinylmethyl)-3-furoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.870394
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5978527
• LogD (pH = 7.4): -3.5434196
• Log P: -2.4534066
• Molar Refractivity: 93.9123 cm^3
• Polarizability: 34.98446 Å^3
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.05
• LOG S: -3.11
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 6