(2S)-3-(1H-indol-3-yl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid

• ChemBase ID: 734254
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-3-8-23-12(2)15(11-21-23)18(24)22-17(19(25)26)9-13-10-20-16-7-5-4-6-14(13)16/h4-7,10-11,17,20H,3,8-9H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: CGIHBVRNLWUXAC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]propanoic acid
• Synonyms: N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-L-tryptophan

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.732288
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.58449364
• LogD (pH = 7.4): -0.93775356
• Log P: 2.35615
• Molar Refractivity: 109.6428 cm^3
• Polarizability: 38.012955 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.16
• LOG S: -3.63
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 7