1-(3-{3-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)butan-2-ol

• ChemBase ID: 700040
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1n(ccc1c1cc(c2ncc(C(=O)N3CCCC3)cc2)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C23H26N4O2/c1-2-20(28)16-27-13-10-22(25-27)18-7-5-6-17(14-18)21-9-8-19(15-24-21)23(29)26-11-3-4-12-26/h5-10,13-15,20,28H,2-4,11-12,16H2,1H3
• InChIKey: CRVCANILHASUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)butan-2-ol
• IUPAC Traditional name: 1-(3-{3-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenyl}pyrazol-1-yl)butan-2-ol
• Synonyms: 1-(3-{3-[5-(1-pyrrolidinylcarbonyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2010658
• LogD (pH = 7.4): 3.2023537
• Log P: 3.2023702
• Molar Refractivity: 123.9808 cm^3
• Polarizability: 45.54342 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.26
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6