N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase ID: 692622
• Molecular Formular: C21H34N6O
• Molecular Mass: 386.53426
• Monoisotopic Mass: 386.27940974
• SMILES: c1(n(ncc1)C1CCN(C(Cn2nc(cc2C)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H34N6O/c1-15-13-16(2)26(24-15)14-17(3)25-11-8-18(9-12-25)27-19(7-10-22-27)23-20(28)21(4,5)6/h7,10,13,17-18H,8-9,11-12,14H2,1-6H3,(H,23,28)
• InChIKey: UWVIDTRVSQVPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49529102
• LogD (pH = 7.4): 1.2110167
• Log P: 2.5315373
• Molar Refractivity: 135.3836 cm^3
• Polarizability: 42.839905 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -5.33
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6