N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 429254
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-21(9-12-8-13(10-24-2)20-19-12)17(23)14-7-11-5-3-4-6-15(11)18-16(14)22/h7-8H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZQIGWJWEPUJXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.901235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09918091
• LogD (pH = 7.4): 0.09909708
• Log P: 0.09922051
• Molar Refractivity: 92.3815 cm^3
• Polarizability: 34.11507 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.54
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 5