3-[1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 472180
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C16H20N4O/c1-2-5-13-10-14(19-18-13)16(21)20-9-4-7-15(20)12-6-3-8-17-11-12/h3,6,8,10-11,15H,2,4-5,7,9H2,1H3,(H,18,19)
• InChIKey: SCGOOSGVPFBCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.760035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.675534
• LogD (pH = 7.4): 1.7414637
• Log P: 1.7442633
• Molar Refractivity: 81.981 cm^3
• Polarizability: 30.751535 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.37
• LOG S: -0.29
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4