2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 728486
• Molecular Formular: C17H18F3N5O
• Molecular Mass: 365.3529296
• Monoisotopic Mass: 365.14634488
• SMILES: N1(C(=O)C2CN(c3ncc(C(F)(F)F)cc3)CC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)12-1-2-15(21-7-12)24-5-3-11(8-24)16(26)25-6-4-13-14(9-25)23-10-22-13/h1-2,7,10-11H,3-6,8-9H2,(H,22,23)
• InChIKey: JTSZWKRFSFQVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
• Synonyms: 5-({1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45740098
• LogD (pH = 7.4): 1.1597139
• Log P: 1.1794454
• Molar Refractivity: 90.2021 cm^3
• Polarizability: 32.644382 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -3.19
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3