3-{1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 842204
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H18N4O/c24-19(15-5-1-7-17(13-15)23-12-4-10-21-23)22-11-3-8-18(22)16-6-2-9-20-14-16/h1-2,4-7,9-10,12-14,18H,3,8,11H2
• InChIKey: PYXCRSLDFXAOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[3-(pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine
• Synonyms: 3-{1-[3-(1H-pyrazol-1-yl)benzoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2607787
• LogD (pH = 7.4): 2.3284683
• Log P: 2.329422
• Molar Refractivity: 92.9584 cm^3
• Polarizability: 35.569847 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: 0.85
• LOG S: -0.95
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3