1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 420913
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-24-13-16(12-22-24)14-25-9-3-5-17(15-25)20(27)23-18-6-2-7-19(11-18)26-10-4-8-21-26/h2,4,6-8,10-13,17H,3,5,9,14-15H2,1H3,(H,23,27)
• InChIKey: VCSDZDCWRBAFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6638825
• LogD (pH = 7.4): 1.1050789
• Log P: 2.0916412
• Molar Refractivity: 118.371 cm^3
• Polarizability: 40.450233 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -4.35
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5