2-(1-ethyl-1H-pyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 425160
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1cc(c2cn(nc2)CC)nc2c1cccc2
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C22H21N5OS/c1-2-26-14-15(13-24-26)19-12-17(16-6-3-4-7-18(16)25-19)22(28)27-10-5-8-20(27)21-23-9-11-29-21/h3-4,6-7,9,11-14,20H,2,5,8,10H2,1H3
• InChIKey: GQOGDGFSVFVRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-(1-ethylpyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 2-(1-ethyl-1H-pyrazol-4-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3205903
• LogD (pH = 7.4): 3.3208199
• Log P: 3.3208227
• Molar Refractivity: 123.7016 cm^3
• Polarizability: 45.158573 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.68
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4