(2S)-2-cyclohexyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]acetic acid

• ChemBase ID: 619016
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(C(=O)N[C@H](C(=O)O)C2CCCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H23N3O3/c1-2-6-11-9-12(18-17-11)14(19)16-13(15(20)21)10-7-4-3-5-8-10/h9-10,13H,2-8H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m0/s1
• InChIKey: AWUMGQOKIHAODT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]acetic acid
• IUPAC Traditional name: (S)-cyclohexyl[(5-propyl-2H-pyrazol-3-yl)formamido]acetic acid
• Synonyms: (2S)-cyclohexyl{[(3-propyl-1H-pyrazol-5-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6400082
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48005325
• LogD (pH = 7.4): -0.98374844
• Log P: 2.2171955
• Molar Refractivity: 78.9923 cm^3
• Polarizability: 29.98961 Å^3
• Polar Surface Area: 95.08 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: 1.81
• LOG S: -2.88
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6