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

• ChemBase ID: 473366
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(N1C(Cn2nccc2)CCC1)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C20H22N4O/c1-14-6-7-19-17(11-14)18(12-15(2)22-19)20(25)24-10-3-5-16(24)13-23-9-4-8-21-23/h4,6-9,11-12,16H,3,5,10,13H2,1-2H3
• InChIKey: LFWVVZFPIBXBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7636669
• LogD (pH = 7.4): 2.7687645
• Log P: 2.7688298
• Molar Refractivity: 108.6874 cm^3
• Polarizability: 38.197212 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: 1.74
• LOG S: -3.12
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3