N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase ID: 839422
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C21H32N6O2/c1-15(2)11-17-12-18(25-24-17)13-26-8-4-19(5-9-26)27-20(3-7-22-27)23-21(28)16-6-10-29-14-16/h3,7,12,15-16,19H,4-6,8-11,13-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: PTBQHJJRRRGYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• Synonyms: N-(1-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2020897
• LogD (pH = 7.4): 1.2575217
• Log P: 1.4510584
• Molar Refractivity: 125.1256 cm^3
• Polarizability: 42.975163 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -4.69
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6