2-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 500770
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1c(ccn1CC=C)c1cc(c2cc(C(=O)N3CCCC3)ccn2)ccc1
• Canonical SMILES: C=CCn1ccc(n1)c1cccc(c1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H22N4O/c1-2-11-26-14-9-20(24-26)17-6-5-7-18(15-17)21-16-19(8-10-23-21)22(27)25-12-3-4-13-25/h2,5-10,14-16H,1,3-4,11-13H2
• InChIKey: AEBLEGNFCZDVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-{3-[1-(prop-2-en-1-yl)pyrazol-3-yl]phenyl}-4-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-[3-(1-allyl-1H-pyrazol-3-yl)phenyl]-4-(1-pyrrolidinylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6838737
• LogD (pH = 7.4): 3.6846151
• Log P: 3.6846244
• Molar Refractivity: 117.9084 cm^3
• Polarizability: 42.966843 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: 3.23
• LOG S: -4.57
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5