3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 635545
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2[nH]nc(c2)C)CCC1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8O/c1-12-8-14(20-19-12)17(26)25-6-3-4-13(9-25)16-22-21-15(23(16)2)10-24-7-5-18-11-24/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H,19,20)
• InChIKey: WYQHDKSTNIWOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3025867
• LogD (pH = 7.4): -0.839154
• Log P: -0.7769321
• Molar Refractivity: 99.0279 cm^3
• Polarizability: 35.739902 Å^3
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.53
• LOG S: -1.79
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 4