3-{1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 437629
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H18N4O/c24-19(15-7-5-14(6-8-15)17-9-11-21-22-17)23-12-2-4-18(23)16-3-1-10-20-13-16/h1,3,5-11,13,18H,2,4,12H2,(H,21,22)
• InChIKey: OINYMPSVSRAKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-2-yl}pyridine
• Synonyms: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5121286
• LogD (pH = 7.4): 2.5799084
• Log P: 2.5808632
• Molar Refractivity: 93.0483 cm^3
• Polarizability: 36.258797 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -0.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3