N-(1-{1-[(2S)-2-acetamido-4-methylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 788125
• Molecular Formular: C21H35N5O3
• Molecular Mass: 405.5343
• Monoisotopic Mass: 405.27399001
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)[C@@H](NC(=O)C)CC(C)C)C
• InChI: InChI=1S/C21H35N5O3/c1-14(2)12-18(23-16(5)27)21(29)25-10-7-17(8-11-25)26-19(6-9-22-26)24-20(28)13-15(3)4/h6,9,14-15,17-18H,7-8,10-13H2,1-5H3,(H,23,27)(H,24,28)/t18-/m0/s1
• InChIKey: VJWOCGYMHQJYIU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2S)-2-acetamido-4-methylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[(2S)-2-acetamido-4-methylpentanoyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-{1-[1-(N-acetyl-L-leucyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.643543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1314478
• LogD (pH = 7.4): 1.1315193
• Log P: 1.1315225
• Molar Refractivity: 123.5475 cm^3
• Polarizability: 43.19932 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -5.03
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6