1-methyl-3-(2-methylpropyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 858216
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)9-14-10-16(21(3)20-14)18(23)19-15-11-24-12-17(15)22-7-5-4-6-8-22/h10,13,15,17H,4-9,11-12H2,1-3H3,(H,19,23)/t15-,17-/m0/s1
• InChIKey: RDPYHHPALIEKFC-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3850352
• LogD (pH = 7.4): 1.2988985
• Log P: 1.7289615
• Molar Refractivity: 105.758 cm^3
• Polarizability: 36.367752 Å^3
• Polar Surface Area: 59.39 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: 2.29
• LOG S: -3.6
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5