N-(1-{1-[(2R)-2-amino-4,4-dimethylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 361086
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](CC(C)(C)C)N)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)[C@@H](CC(C)(C)C)N)C
• InChI: InChI=1S/C20H35N5O2/c1-14(2)12-18(26)23-17-6-9-22-25(17)15-7-10-24(11-8-15)19(27)16(21)13-20(3,4)5/h6,9,14-16H,7-8,10-13,21H2,1-5H3,(H,23,26)/t16-/m1/s1
• InChIKey: NNFGOWIFWNMWCI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2R)-2-amino-4,4-dimethylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[(2R)-2-amino-4,4-dimethylpentanoyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-(1-{1-[(2R)-2-amino-4,4-dimethylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0582376
• LogD (pH = 7.4): 0.5596907
• Log P: 1.612723
• Molar Refractivity: 118.5788 cm^3
• Polarizability: 41.65175 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -4.07
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7