N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 403749
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H23N5O/c1-3-5-12-10-15(22-21-12)17(23)18-9-8-16-19-11(2)13-6-4-7-14(13)20-16/h10H,3-9H2,1-2H3,(H,18,23)(H,21,22)
• InChIKey: PXKKUVSULNDWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9750024
• LogD (pH = 7.4): 1.973799
• Log P: 1.9754888
• Molar Refractivity: 89.9533 cm^3
• Polarizability: 33.324524 Å^3
• Polar Surface Area: 83.56 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: 1.57
• LOG S: -2.83
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6