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

• ChemBase ID: 842435
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1Cc1cccnc1)c1cnn(c1)C
• InChI: InChI=1S/C25H25N5O/c1-17-7-8-21-22(13-23(28-24(21)11-17)19-15-27-29(2)16-19)25(31)30-10-4-6-20(30)12-18-5-3-9-26-14-18/h3,5,7-9,11,13-16,20H,4,6,10,12H2,1-2H3
• InChIKey: XLIQLOSRMYWJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 7-methyl-2-(1-methylpyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5736318
• LogD (pH = 7.4): 3.6629753
• Log P: 3.6642764
• Molar Refractivity: 131.9818 cm^3
• Polarizability: 48.293808 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: 3.01
• LOG S: -3.47
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4