1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 691495
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2onc(c2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-3-15-12-16(28-23-15)19(27)24-10-6-14(7-11-24)18-22-21-17(26(18)4-2)13-25-9-5-8-20-25/h5,8-9,12,14H,3-4,6-7,10-11,13H2,1-2H3
• InChIKey: VHQPQGXGNLCYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(3-ethylisoxazol-5-yl)carbonyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Log P: 0.50751966
• Molar Refractivity: 117.3639 cm^3
• Polarizability: 38.605885 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.50723743
• LogD (pH = 7.4): 0.5075161

供应商提供(Chembridge)

• Log P: -0.37
• LOG S: -2.99
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0