(2S)-2-{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]formamido}-3-phenylpropanamide

• ChemBase ID: 640951
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-11-7-8-16(25-11)13-10-15(22-21-13)18(24)20-14(17(19)23)9-12-5-3-2-4-6-12/h2-8,10,14H,9H2,1H3,(H2,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
• InChIKey: VHRVXWJWKBGABB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]formamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[5-(5-methylfuran-2-yl)-2H-pyrazol-3-yl]formamido}-3-phenylpropanamide
• Synonyms: N-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.683598
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4604833
• LogD (pH = 7.4): 1.4392791
• Log P: 1.4607623
• Molar Refractivity: 92.9225 cm^3
• Polarizability: 35.89879 Å^3
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -2.9
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 6