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

• ChemBase ID: 754277
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1nccs1)c1cnn(c1)C
• InChI: InChI=1S/C22H21N5OS/c1-14-5-6-16-17(11-18(25-19(16)10-14)15-12-24-26(2)13-15)22(28)27-8-3-4-20(27)21-23-7-9-29-21/h5-7,9-13,20H,3-4,8H2,1-2H3
• InChIKey: SXDPIUYILWHDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 7-methyl-2-(1-methylpyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 7-methyl-2-(1-methyl-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): 3.4771538
• LogD (pH = 7.4): 3.4774325
• Log P: 3.477436
• Molar Refractivity: 123.9942 cm^3
• Polarizability: 45.078472 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.65
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3