({4-cyclopropyl-5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 464398
• Molecular Formular: C18H25FN6
• Molecular Mass: 344.4297032
• Monoisotopic Mass: 344.21247305
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ccncc1F)C
• InChI: InChI=1S/C18H25FN6/c1-23(2)12-17-21-22-18(25(17)14-3-4-14)13-6-9-24(10-7-13)16-5-8-20-11-15(16)19/h5,8,11,13-14H,3-4,6-7,9-10,12H2,1-2H3
• InChIKey: DADNLUQENKNEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-cyclopropyl-5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-cyclopropyl-5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({4-cyclopropyl-5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7475544
• LogD (pH = 7.4): 0.9308553
• Log P: 1.0239682
• Molar Refractivity: 97.9316 cm^3
• Polarizability: 35.939205 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -1.56
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5