2-{5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase ID: 839605
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C15H18N4O2/c1-21-10-11-5-4-8-19(11)15(20)14-9-13(17-18-14)12-6-2-3-7-16-12/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,17,18)/t11-/m1/s1
• InChIKey: PWQOVVREMALCRG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC Traditional name: 2-{5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• Synonyms: 2-(5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.115046
• LogD (pH = 7.4): 1.0995865
• Log P: 1.115266
• Molar Refractivity: 78.9847 cm^3
• Polarizability: 31.048603 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.07
• LOG S: -1.69
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4