N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 517100
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-19(18-14-7-4-8-16(14)23-24-18)21-12-10-17-20-11-9-15(22-17)13-5-2-1-3-6-13/h1-3,5-6,9,11H,4,7-8,10,12H2,(H,21,25)(H,23,24)
• InChIKey: SWVWRCQPZGXPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.86036
• LogD (pH = 7.4): 2.8604116
• Log P: 2.8604133
• Molar Refractivity: 96.5124 cm^3
• Polarizability: 37.0546 Å^3
• Polar Surface Area: 83.56 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: 1.5
• LOG S: -2.91
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5