4-(azepane-1-carbonyl)-6-chloro-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 862595
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: c1(C(=O)N2CCCCCC2)c2c(nc(c3cn(nc3)C)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H21ClN4O/c1-24-13-14(12-22-24)19-11-17(16-10-15(21)6-7-18(16)23-19)20(26)25-8-4-2-3-5-9-25/h6-7,10-13H,2-5,8-9H2,1H3
• InChIKey: PWMUHEKRSPGREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-carbonyl)-6-chloro-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(azepane-1-carbonyl)-6-chloro-2-(1-methylpyrazol-4-yl)quinoline
• Synonyms: 4-(azepan-1-ylcarbonyl)-6-chloro-2-(1-methyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.788767
• LogD (pH = 7.4): 3.7888076
• Log P: 3.788808
• Molar Refractivity: 114.0665 cm^3
• Polarizability: 41.49642 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -5.11
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2