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

• ChemBase ID: 644691
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(NC(=O)c2ccc(CN3CCCCC3)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-13-17(14(2)23-22-13)18(20(26)27)21-19(25)16-8-6-15(7-9-16)12-24-10-4-3-5-11-24/h6-9,18H,3-5,10-12H2,1-2H3,(H,21,25)(H,22,23)(H,26,27)
• InChIKey: AFNOQBODOPDOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({[4-(piperidin-1-ylmethyl)phenyl]formamido})acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[4-(1-piperidinylmethyl)benzoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.79985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.84589106
• LogD (pH = 7.4): -0.8518942
• Log P: -0.8433999
• Molar Refractivity: 104.5889 cm^3
• Polarizability: 39.13632 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.17
• LOG S: -3.75
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6