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

• ChemBase ID: 596095
• Molecular Formular: C23H27FN6O
• Molecular Mass: 422.4984832
• Monoisotopic Mass: 422.22303773
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C23H27FN6O/c1-15(2)21-18(22(31)29-12-10-16(14-29)28(3)4)13-26-30(21)23-25-11-9-20(27-23)17-7-5-6-8-19(17)24/h5-9,11,13,15-16H,10,12,14H2,1-4H3
• InChIKey: GXNWQVVOACIULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24580353
• LogD (pH = 7.4): 1.91614
• Log P: 3.342013
• Molar Refractivity: 119.6134 cm^3
• Polarizability: 45.69374 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.08
• LOG S: -3.94
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3