2-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 315859
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(C(=O)O)CCSC)cc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-10-13(2)21(20-12)11-14-4-6-15(7-5-14)17(22)19-16(18(23)24)8-9-25-3/h4-7,10,16H,8-9,11H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: QAXSEYIHVAWMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}methionine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.821859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39268976
• LogD (pH = 7.4): -1.0906383
• Log P: 1.663578
• Molar Refractivity: 110.9575 cm^3
• Polarizability: 37.648067 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.71
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8