4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine

• ChemBase ID: 392654
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(ncnn1CC)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C19H22N6/c1-2-25-19(22-14-23-25)13-24-10-6-17(12-24)16-5-9-21-18(11-16)15-3-7-20-8-4-15/h3-5,7-9,11,14,17H,2,6,10,12-13H2,1H3
• InChIKey: LWPCYOQHIJICTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC Traditional name: 4-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• Synonyms: 4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45764732
• LogD (pH = 7.4): 1.2262492
• Log P: 1.5882626
• Molar Refractivity: 109.3118 cm^3
• Polarizability: 38.545864 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -1.92
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5