3-methyl-N-(1-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase ID: 687379
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)12-17(25)21-16-5-8-20-24(16)15-6-10-22(11-7-15)19(27)13-23-9-3-4-18(23)26/h5,8,14-15H,3-4,6-7,9-13H2,1-2H3,(H,21,25)
• InChIKey: OJSWNZJLFQQQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(1-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC Traditional name: 3-methyl-N-(2-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• Synonyms: 3-methyl-N-(1-{1-[(2-oxo-1-pyrrolidinyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24074756
• LogD (pH = 7.4): -0.24067414
• Log P: -0.24067289
• Molar Refractivity: 113.172 cm^3
• Polarizability: 38.811813 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.38
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5