methyl 4-(methylsulfanyl)-2-({4-[4-(pyridine-3-amido)-1H-pyrazol-1-yl]phenyl}formamido)butanoate

• ChemBase ID: 371648
• Molecular Formular: C22H23N5O4S
• Molecular Mass: 453.51412
• Monoisotopic Mass: 453.14707524
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)NC(C(=O)OC)CCSC)cc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C22H23N5O4S/c1-31-22(30)19(9-11-32-2)26-20(28)15-5-7-18(8-6-15)27-14-17(13-24-27)25-21(29)16-4-3-10-23-12-16/h3-8,10,12-14,19H,9,11H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: FJRUVOAGKUQFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)-2-({4-[4-(pyridine-3-amido)-1H-pyrazol-1-yl]phenyl}formamido)butanoate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)-2-({4-[4-(pyridine-3-amido)pyrazol-1-yl]phenyl}formamido)butanoate
• Synonyms: methyl N-(4-{4-[(3-pyridinylcarbonyl)amino]-1H-pyrazol-1-yl}benzoyl)methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8477204
• LogD (pH = 7.4): 1.8516126
• Log P: 1.851663
• Molar Refractivity: 124.2077 cm^3
• Polarizability: 46.851944 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.74
• LOG S: -6.56
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 8