3-propyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 640106
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H24N6O/c1-2-5-14-10-15(22-21-14)16(24)20-11-13-6-3-9-23(12-13)17-18-7-4-8-19-17/h4,7-8,10,13H,2-3,5-6,9,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: NJLDFBCAQCVBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7211972
• LogD (pH = 7.4): 1.7218616
• Log P: 1.7235814
• Molar Refractivity: 94.6965 cm^3
• Polarizability: 34.704426 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.9
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6