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

• ChemBase ID: 382680
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1[nH]cc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H24N8/c1-2-16(1)26-17(11-25-8-5-19-13-25)22-23-18(26)14-3-6-24(7-4-14)10-15-9-20-12-21-15/h5,8-9,12-14,16H,1-4,6-7,10-11H2,(H,20,21)
• InChIKey: GDIRCLDMZMRZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-imidazol-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): -2.4860609
• LogD (pH = 7.4): -0.5797196
• Log P: -0.21642411
• Molar Refractivity: 100.3402 cm^3
• Polarizability: 37.337013 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: -1.02
• LOG S: -1.2
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 6