1-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine

• ChemBase ID: 704270
• Molecular Formular: C26H29F3N6O
• Molecular Mass: 498.5432696
• Monoisotopic Mass: 498.23549424
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)CC
• InChI: InChI=1S/C26H29F3N6O/c1-3-33(4-2)18-12-14-34(16-18)24(36)20-15-31-35(23(20)17-9-10-17)25-30-13-11-22(32-25)19-7-5-6-8-21(19)26(27,28)29/h5-8,11,13,15,17-18H,3-4,9-10,12,14,16H2,1-2H3
• InChIKey: CUTJKNHNKOBWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• Synonyms: 1-[(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazol-4-yl)carbonyl]-N,N-diethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.98238856
• LogD (pH = 7.4): 2.3716624
• Log P: 4.3270497
• Molar Refractivity: 133.0657 cm^3
• Polarizability: 49.96068 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.4
• LOG S: -4.96
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4