2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 821952
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(c2cc(C(=O)N3CCCC3)ccn2)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccnc(c1)c1c(C)n[nH]c1C)N1CCCC1
• InChI: InChI=1S/C15H18N4O/c1-10-14(11(2)18-17-10)13-9-12(5-6-16-13)15(20)19-7-3-4-8-19/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: SEDWTPOIJVSSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(pyrrolidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1275347
• Log P: 1.1275544
• Molar Refractivity: 78.5067 cm^3
• Polarizability: 30.18751 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.357898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1259972

供应商提供(Chembridge)

• Log P: 0.74
• LOG S: -1.8
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1