2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase ID: 318732
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n1(nc(c(c1C)CC(=O)NC1CN(Cc2ncccc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C24H29N5O/c1-18-23(19(2)29(27-18)22-11-4-3-5-12-22)15-24(30)26-21-10-8-14-28(17-21)16-20-9-6-7-13-25-20/h3-7,9,11-13,21H,8,10,14-17H2,1-2H3,(H,26,30)
• InChIKey: CDAPBVCLAPDOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2494015
• LogD (pH = 7.4): 2.4300241
• Log P: 2.5169592
• Molar Refractivity: 119.3512 cm^3
• Polarizability: 46.374367 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -5.02
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6