1-[2-({4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]pyrrolidin-2-one

• ChemBase ID: 788517
• Molecular Formular: C19H19ClN6O
• Molecular Mass: 382.84676
• Monoisotopic Mass: 382.13088694
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(ncc1)NCCN1C(=O)CCC1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCN1CCCC1=O
• InChI: InChI=1S/C19H19ClN6O/c20-15-3-1-4-16(11-15)26-13-14(12-23-26)17-6-7-21-19(24-17)22-8-10-25-9-2-5-18(25)27/h1,3-4,6-7,11-13H,2,5,8-10H2,(H,21,22,24)
• InChIKey: JSVWVQSVFIUBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-({4-[1-(3-chlorophenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]pyrrolidin-2-one
• Synonyms: 1-[2-({4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.44
• LOG S: -4.93
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 105.9784 cm^3
• Polarizability: 41.104076 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.095963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3945222
• LogD (pH = 7.4): 2.3967519
• Log P: 2.3967803