4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine

• ChemBase ID: 481881
• Molecular Formular: C18H21FN8
• Molecular Mass: 368.4113432
• Monoisotopic Mass: 368.18732093
• SMILES: c1(n(c(nn1)C1CCN(c2c(F)cncc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H21FN8/c19-15-9-20-6-3-16(15)25-7-4-13(5-8-25)18-24-23-17(27(18)14-1-2-14)10-26-12-21-11-22-26/h3,6,9,11-14H,1-2,4-5,7-8,10H2
• InChIKey: DPDVLQJSEJWMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.13197567
• LogD (pH = 7.4): 0.5135027
• Log P: 0.548385
• Molar Refractivity: 112.079 cm^3
• Polarizability: 36.23887 Å^3
• Polar Surface Area: 77.55 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: 0.08
• LOG S: -3.26
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5