7-chloro-N,N-dimethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase ID: 410308
• Molecular Formular: C20H16ClN5O
• Molecular Mass: 377.82694
• Monoisotopic Mass: 377.10433784
• SMILES: c1(cn(nc1)c1ncccc1)c1nc2c(c(C(=O)N(C)C)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C20H16ClN5O/c1-25(2)20(27)16-10-17(24-18-9-14(21)6-7-15(16)18)13-11-23-26(12-13)19-5-3-4-8-22-19/h3-12H,1-2H3
• InChIKey: MEYDBBFKATVDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N,N-dimethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 7-chloro-N,N-dimethyl-2-[1-(pyridin-2-yl)pyrazol-4-yl]quinoline-4-carboxamide
• Synonyms: 7-chloro-N,N-dimethyl-2-(1-pyridin-2-yl-1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5285056
• LogD (pH = 7.4): 3.5286155
• Log P: 3.528617
• Molar Refractivity: 104.9384 cm^3
• Polarizability: 41.802887 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: 3.11
• LOG S: -4.61
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3