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

• ChemBase ID: 332703
• Molecular Formular: C25H29FN6O
• Molecular Mass: 448.5357632
• Monoisotopic Mass: 448.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)CC
• InChI: InChI=1S/C25H29FN6O/c1-3-30(4-2)18-12-14-31(16-18)24(33)20-15-28-32(23(20)17-9-10-17)25-27-13-11-22(29-25)19-7-5-6-8-21(19)26/h5-8,11,13,15,17-18H,3-4,9-10,12,14,16H2,1-2H3
• InChIKey: BNRDGLVVNOTZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 48.6478 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24724202
• LogD (pH = 7.4): 1.6365159
• Log P: 3.591903
• Molar Refractivity: 127.3084 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 3.66
• LOG S: -4.31