3-(2-methylpropyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 421194
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)9-14-10-15(22-21-14)16(24)20-13-5-3-8-23(11-13)17-18-6-4-7-19-17/h4,6-7,10,12-13H,3,5,8-9,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: SXFWJHDPAYLQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-methylpropyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.777633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9635332
• LogD (pH = 7.4): 1.964045
• Log P: 1.965846
• Molar Refractivity: 94.3051 cm^3
• Polarizability: 34.70434 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -5.22
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4