1-(4-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1-carboxamide

• ChemBase ID: 377931
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12n(ncc1CNC(=O)C1(c3ccc(cc3)OC)CCCC1)cccn2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H22N4O2/c1-26-17-7-5-16(6-8-17)20(9-2-3-10-20)19(25)22-13-15-14-23-24-12-4-11-21-18(15)24/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H,22,25)
• InChIKey: DUWPNOXTBDDIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1-carboxamide
• Synonyms: 1-(4-methoxyphenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.910336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7986495
• LogD (pH = 7.4): 2.798668
• Log P: 2.7986681
• Molar Refractivity: 109.3512 cm^3
• Polarizability: 37.863247 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.36
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5