1,3-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 681251
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(n(nc(c1)C)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NC1CCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C17H23N5O/c1-13-10-16(21(2)20-13)17(23)19-15-7-5-9-22(12-15)11-14-6-3-4-8-18-14/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,19,23)
• InChIKey: IUPXBFKJRCWMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
• Synonyms: 1,3-dimethyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.477259
• LogD (pH = 7.4): 0.5430643
• Log P: 0.5992752
• Molar Refractivity: 100.5693 cm^3
• Polarizability: 34.04116 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -3.41
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4