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

• ChemBase ID: 859377
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2onc(c2)C)CCC1)C
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N7O/c1-13-8-15(25-21-13)10-23-6-3-4-14(9-23)17-20-19-16(22(17)2)11-24-7-5-18-12-24/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3
• InChIKey: JXQZGARMECNMKQ-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-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1312442
• LogD (pH = 7.4): -0.89611006
• Log P: -0.07316636
• Molar Refractivity: 96.4534 cm^3
• Polarizability: 35.331894 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: -0.19
• LOG S: -1.83
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5