1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase ID: 461243
• Molecular Formular: C13H19ClN6
• Molecular Mass: 294.78316
• Monoisotopic Mass: 294.13597232
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H19ClN6/c1-8-12(14)11(18-16-8)7-20-5-3-4-10(6-20)13-15-9(2)17-19-13/h10H,3-7H2,1-2H3,(H,16,18)(H,15,17,19)
• InChIKey: ZOSIRNHBTXSBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16967516
• LogD (pH = 7.4): 1.4772214
• Log P: 1.6012218
• Molar Refractivity: 81.1307 cm^3
• Polarizability: 29.888416 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -1.32
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3