2-{4-[6,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 340166
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CCO)c1)c(cc(c2)C)C)N1C(CCC1)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N2CCCC2C)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C22H26N4O2/c1-14-9-15(2)21-18(10-14)19(22(28)26-6-4-5-16(26)3)11-20(24-21)17-12-23-25(13-17)7-8-27/h9-13,16,27H,4-8H2,1-3H3
• InChIKey: UGGBAMGHYLHAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[6,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrazol-1-yl}ethanol
• Synonyms: 2-(4-{6,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinolin-2-yl}-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0488648
• LogD (pH = 7.4): 3.048941
• Log P: 3.0489419
• Molar Refractivity: 120.8532 cm^3
• Polarizability: 43.791622 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4