(2S)-2-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)formamido]-3-(3-chlorophenyl)-N-(cyanomethyl)propanamide

• ChemBase ID: 312885
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: n1(nc(cc1C(=O)N[C@H](C(=O)NCC#N)Cc1cc(ccc1)Cl)C(C)(C)C)C
• Canonical SMILES: N#CCNC(=O)[C@@H](NC(=O)c1cc(nn1C)C(C)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
• InChIKey: MZRVIHRERYCHBL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)formamido]-3-(3-chlorophenyl)-N-(cyanomethyl)propanamide
• IUPAC Traditional name: (2S)-2-[(5-tert-butyl-2-methylpyrazol-3-yl)formamido]-3-(3-chlorophenyl)-N-(cyanomethyl)propanamide
• Synonyms: Cathepsin Inhibitor 1

Database IDs

• CAS Number: 225120-65-0

CALCULATED PROPERTIES

• Acid pKa: 7.7222567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.583756
• LogD (pH = 7.4): 2.4399471
• Log P: 2.5861142
• Molar Refractivity: 118.893 cm^3
• Polarizability: 40.788662 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base