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

• ChemBase ID: 463901
• Molecular Formular: C21H34N6O
• Molecular Mass: 386.53426
• Monoisotopic Mass: 386.27940974
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H34N6O/c1-7-26-16(3)18(15(2)24-26)14-25-12-9-17(10-13-25)27-19(8-11-22-27)23-20(28)21(4,5)6/h8,11,17H,7,9-10,12-14H2,1-6H3,(H,23,28)
• InChIKey: FCTKLSKXSHFZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36450768
• LogD (pH = 7.4): 1.4045063
• Log P: 2.3945224
• Molar Refractivity: 136.237 cm^3
• Polarizability: 42.836033 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: 1.85
• LOG S: -5.27
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5