(2S)-2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 823105
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccncc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cccc(c1)Cn1cccn1)Cc1ccncc1
• InChI: InChI=1S/C19H18N4O3/c24-18(22-17(19(25)26)12-14-5-8-20-9-6-14)16-4-1-3-15(11-16)13-23-10-2-7-21-23/h1-11,17H,12-13H2,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: QISRLMMXXCJRDY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[3-(pyrazol-1-ylmethyl)phenyl]formamido}-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-(4-pyridinyl)-L-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3385718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.011383621
• LogD (pH = 7.4): -1.5019456
• Log P: 0.56820595
• Molar Refractivity: 106.5897 cm^3
• Polarizability: 36.073837 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -0.81
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7