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

• ChemBase ID: 356809
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(n(c(nn1)C1CN(Cc2c(onc2C)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C18H25N7O/c1-13-16(14(2)26-22-13)11-24-8-4-6-15(10-24)18-21-20-17(23(18)3)12-25-9-5-7-19-25/h5,7,9,15H,4,6,8,10-12H2,1-3H3
• InChIKey: NFAHOVZFPHYIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2924736
• LogD (pH = 7.4): -0.5311627
• Log P: 0.52904785
• Molar Refractivity: 112.7775 cm^3
• Polarizability: 37.084553 Å^3
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -1.33
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5