1-[3-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 474798
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H22N4O3/c1-15(27)16-6-4-7-18(12-16)29-14-17-13-20(25-24-17)22(28)26-11-5-9-21(26)19-8-2-3-10-23-19/h2-4,6-8,10,12-13,21H,5,9,11,14H2,1H3,(H,24,25)
• InChIKey: SXJRGWUPHHILPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• Synonyms: 1-{3-[(3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.072307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1974752
• LogD (pH = 7.4): 2.2106667
• Log P: 2.2117493
• Molar Refractivity: 108.8211 cm^3
• Polarizability: 41.16244 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -5.21
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6