4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase ID: 839396
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc[nH]c2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1[nH]cc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N8/c1-6-21-25(7-1)12-17-22-23-18(26(17)16-2-3-16)14-4-8-24(9-5-14)11-15-10-19-13-20-15/h1,6-7,10,13-14,16H,2-5,8-9,11-12H2,(H,19,20)
• InChIKey: HRKFOZKMTXLEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6342616
• LogD (pH = 7.4): -0.19366163
• Log P: 0.1062299
• Molar Refractivity: 111.3921 cm^3
• Polarizability: 37.330853 Å^3
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -1.52
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 6