(2S,3S)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-3-methylpentanamide

• ChemBase ID: 571874
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@H](C(=O)N)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C14H24N4O2/c1-5-8(2)13(14(15)20)16-12(19)7-6-11-9(3)10(4)17-18-11/h8,13H,5-7H2,1-4H3,(H2,15,20)(H,16,19)(H,17,18)/t8-,13-/m0/s1
• InChIKey: OWCLOPGGJNCHPY-SDBXPKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-3-methylpentanamide
• Synonyms: N~2~-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.780706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93500876
• LogD (pH = 7.4): 0.9352431
• Log P: 0.9352477
• Molar Refractivity: 78.1373 cm^3
• Polarizability: 29.6755 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.03
• LOG S: -2.12
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 7