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

• ChemBase ID: 761620
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H](N)C(C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC([C@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)N)C
• InChI: InChI=1S/C18H31N5O2/c1-12(2)15(19)16(24)22-10-7-13(8-11-22)23-14(6-9-20-23)21-17(25)18(3,4)5/h6,9,12-13,15H,7-8,10-11,19H2,1-5H3,(H,21,25)/t15-/m1/s1
• InChIKey: DRBHVGYVSZVWHC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2R)-2-amino-3-methylbutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-{1-[(2R)-2-amino-3-methylbutanoyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• Synonyms: 2,2-dimethyl-N-[1-(1-D-valylpiperidin-4-yl)-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4059224
• LogD (pH = 7.4): 0.17879409
• Log P: 1.3134738
• Molar Refractivity: 109.3516 cm^3
• Polarizability: 37.974144 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.96
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5