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

• ChemBase ID: 479209
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](N)CC)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC[C@@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C)N
• InChI: InChI=1S/C17H29N5O2/c1-4-14(18)17(24)21-9-6-13(7-10-21)22-15(5-8-19-22)20-16(23)11-12(2)3/h5,8,12-14H,4,6-7,9-11,18H2,1-3H3,(H,20,23)/t14-/m0/s1
• InChIKey: AKDCYOWEYGNIFE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2S)-2-aminobutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[(2S)-2-aminobutanoyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-(1-{1-[(2S)-2-aminobutanoyl]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): -2.103032
• LogD (pH = 7.4): -0.49326456
• Log P: 0.5810881
• Molar Refractivity: 104.9541 cm^3
• Polarizability: 36.136463 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.71
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6