2-{3-[1-(but-2-yn-1-yl)-1H-pyrazol-3-yl]phenyl}-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 516631
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(c3nn(cc3)CC#CC)ccc2)nccc1
• Canonical SMILES: CC#CCn1ccc(n1)c1cccc(c1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C23H22N4O/c1-2-3-15-27-16-11-21(25-27)18-8-6-9-19(17-18)22-20(10-7-12-24-22)23(28)26-13-4-5-14-26/h6-12,16-17H,4-5,13-15H2,1H3
• InChIKey: MNVJJDOAUIHOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(but-2-yn-1-yl)-1H-pyrazol-3-yl]phenyl}-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-{3-[1-(but-2-yn-1-yl)pyrazol-3-yl]phenyl}-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-{3-[1-(2-butyn-1-yl)-1H-pyrazol-3-yl]phenyl}-3-(1-pyrrolidinylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0151534
• LogD (pH = 7.4): 4.0178533
• Log P: 4.017888
• Molar Refractivity: 121.8267 cm^3
• Polarizability: 43.94262 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.53
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5