8-chloro-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]quinoline-2-carboxamide

• ChemBase ID: 850608
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: n1c(C(=O)N(CCCn2nccc2)C)ccc2c1c(Cl)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(Cl)ccc2)CCCn1cccn1
• InChI: InChI=1S/C17H17ClN4O/c1-21(10-4-12-22-11-3-9-19-22)17(23)15-8-7-13-5-2-6-14(18)16(13)20-15/h2-3,5-9,11H,4,10,12H2,1H3
• InChIKey: BHJZVYDUBFBUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N-methyl-N-[3-(pyrazol-1-yl)propyl]quinoline-2-carboxamide
• Synonyms: 8-chloro-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7081923
• LogD (pH = 7.4): 2.7083268
• Log P: 2.7083285
• Molar Refractivity: 101.1417 cm^3
• Polarizability: 35.435535 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.65
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5