N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 403054
• Molecular Formular: C23H26F3N5O
• Molecular Mass: 445.4806496
• Monoisotopic Mass: 445.20894514
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O/c1-29(22(32)20-14-21-27-9-4-11-31(21)28-20)15-18-6-3-10-30(16-18)12-8-17-5-2-7-19(13-17)23(24,25)26/h2,4-5,7,9,11,13-14,18H,3,6,8,10,12,15-16H2,1H3
• InChIKey: GVMSCWAJDBRHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -4.92

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5885772
• LogD (pH = 7.4): 2.2101333
• Log P: 3.7567618
• Molar Refractivity: 127.785 cm^3
• Polarizability: 43.14785 Å^3
• Polar Surface Area: 53.74 Å^2