N-{1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 550781
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(N)CCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-5-2-3-6-17(15)19(27)24-18-7-12-23-26(18)16-8-13-25(14-9-16)20(28)21(22)10-4-11-21/h2-3,5-7,12,16H,4,8-11,13-14,22H2,1H3,(H,24,27)
• InChIKey: QMFLLRYGVMQKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-(1-{1-[(1-aminocyclobutyl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1554322
• LogD (pH = 7.4): 0.42959842
• Log P: 1.563554
• Molar Refractivity: 119.7234 cm^3
• Polarizability: 41.20913 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -3.15
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4