7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 834055
• Molecular Formular: C18H15ClN6O2
• Molecular Mass: 382.8037
• Monoisotopic Mass: 382.09450143
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N(Cc1nonc1C)C)c1c[nH]nc1
• InChI: InChI=1S/C18H15ClN6O2/c1-10-17(24-27-23-10)9-25(2)18(26)14-6-15(11-7-20-21-8-11)22-16-5-12(19)3-4-13(14)16/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: VVWSPOMSVFZMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: 7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.234259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8963021
• LogD (pH = 7.4): 1.8963507
• Log P: 1.8963577
• Molar Refractivity: 101.16 cm^3
• Polarizability: 39.568645 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -4.06
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4