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

• ChemBase ID: 609645
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(Cc2onc(c2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H24N8O/c1-13-8-16(27-23-13)9-24-6-4-14(5-7-24)18-22-21-17(26(18)15-2-3-15)10-25-12-19-11-20-25/h8,11-12,14-15H,2-7,9-10H2,1H3
• InChIKey: YZACOCOWNWQLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4368594
• LogD (pH = 7.4): -0.6983058
• Log P: -0.12737492
• Molar Refractivity: 114.0446 cm^3
• Polarizability: 37.423275 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.97
• LOG S: -1.36
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6