2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 415363
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H18N4O2/c1-12-7-8-17(24-12)14-11-15(21-20-14)18(23)22-10-4-6-16(22)13-5-2-3-9-19-13/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,20,21)
• InChIKey: HSNGCVFBDXINOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6564665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9797747
• LogD (pH = 7.4): 1.9713197
• Log P: 1.9943334
• Molar Refractivity: 90.0193 cm^3
• Polarizability: 34.896748 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -0.7
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3