N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 591041
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(nccc2)OC)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)13-18(26)23-17-6-10-22-25(17)15-7-11-24(12-8-15)20(27)16-5-4-9-21-19(16)28-3/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,23,26)
• InChIKey: DXUAQXPTDVNXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-(1-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.487081
• LogD (pH = 7.4): 1.4872175
• Log P: 1.4872196
• Molar Refractivity: 117.8668 cm^3
• Polarizability: 40.11063 Å^3
• Polar Surface Area: 89.35 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: 1.29
• LOG S: -5.9
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4