2,6,8-trimethyl-4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 391163
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C(=O)(c1c2c(nc(c1)C)c(cc(c2)C)C)N1C(Cn2nccc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C21H24N4O/c1-14-10-15(2)20-18(11-14)19(12-16(3)23-20)21(26)25-9-4-6-17(25)13-24-8-5-7-22-24/h5,7-8,10-12,17H,4,6,9,13H2,1-3H3
• InChIKey: LWHSUPYXPWZLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethyl-4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,6,8-trimethyl-4-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 2,6,8-trimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.277136
• LogD (pH = 7.4): 3.2821865
• Log P: 3.2822514
• Molar Refractivity: 113.7286 cm^3
• Polarizability: 39.963253 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.62
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3