3-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 782168
• Molecular Formular: C14H16ClF3N6O
• Molecular Mass: 376.7646496
• Monoisotopic Mass: 376.1026215
• SMILES: [nH]1c(=O)[nH]nc1CNC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
• Canonical SMILES: Clc1cc(cnc1N1CCC(CC1)NCc1n[nH]c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N6O/c15-10-5-8(14(16,17)18)6-20-12(10)24-3-1-9(2-4-24)19-7-11-21-13(25)23-22-11/h5-6,9,19H,1-4,7H2,(H2,21,22,23,25)
• InChIKey: VSIHBQWTAAUUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.401971
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5793612
• LogD (pH = 7.4): 1.0695578
• Log P: 1.2746245
• Molar Refractivity: 86.1846 cm^3
• Polarizability: 31.70307 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.12
• LOG S: -3.76
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5