4-chloro-3-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1H-pyrazol-5-amine

• ChemBase ID: 390930
• Molecular Formular: C14H19ClF3N7
• Molecular Mass: 377.7957696
• Monoisotopic Mass: 377.13425598
• SMILES: c1(c2c(c([nH]n2)N)Cl)n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1n[nH]c(c1Cl)N)CC(F)(F)F
• InChI: InChI=1S/C14H19ClF3N7/c1-24-4-2-8(3-5-24)6-9-20-13(11-10(15)12(19)22-21-11)25(23-9)7-14(16,17)18/h8H,2-7H2,1H3,(H3,19,21,22)
• InChIKey: OMYZCKXWGGYZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-chloro-5-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-2H-pyrazol-3-amine
• Synonyms: 4-chloro-3-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.659993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9581108
• LogD (pH = 7.4): 0.731249
• Log P: 2.2521076
• Molar Refractivity: 111.6869 cm^3
• Polarizability: 33.03953 Å^3
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.08
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 5