2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 681215
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N2CCCC2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H33N5O2/c1-15(23-11-5-6-12-23)18(26)24-13-8-16(9-14-24)25-17(7-10-21-25)22-19(27)20(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3,(H,22,27)
• InChIKey: XOGROUCCZJBYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(2-{1-[2-(pyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• Synonyms: 2,2-dimethyl-N-{1-[1-(2-pyrrolidin-1-ylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1254252
• LogD (pH = 7.4): 0.6418279
• Log P: 1.6474043
• Molar Refractivity: 117.9663 cm^3
• Polarizability: 40.927197 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.61
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5