N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 685729
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c12n(c(cc(n1)C(=O)NCC1(c3ccc(cc3)OC)CCCC1)C(C)C)ncn2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C22H27N5O2/c1-15(2)19-12-18(26-21-24-14-25-27(19)21)20(28)23-13-22(10-4-5-11-22)16-6-8-17(29-3)9-7-16/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,23,28)
• InChIKey: FJOPXAGNIRJIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7836235
• LogD (pH = 7.4): 3.783624
• Log P: 3.783624
• Molar Refractivity: 123.4536 cm^3
• Polarizability: 42.241425 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.8
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6