N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 586985
• Molecular Formular: C18H16FN5O
• Molecular Mass: 337.3509432
• Monoisotopic Mass: 337.13388838
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C18H16FN5O/c19-13-6-2-1-5-12(13)15-8-16(24-23-15)18(25)21-10-17-20-9-11-4-3-7-14(11)22-17/h1-2,5-6,8-9H,3-4,7,10H2,(H,21,25)(H,23,24)
• InChIKey: MSQIUJHKCRQINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.069142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5049386
• LogD (pH = 7.4): 2.4961379
• Log P: 2.505082
• Molar Refractivity: 91.8236 cm^3
• Polarizability: 34.88011 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.23
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4