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

• ChemBase ID: 518107
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nocc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(c1nocc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H20N8O2/c26-17(14-5-8-27-22-14)23-6-3-12(4-7-23)16-21-20-15(25(16)13-1-2-13)9-24-11-18-10-19-24/h5,8,10-13H,1-4,6-7,9H2
• InChIKey: HKVHMAMENJNNEU-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-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isoxazol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.43665716
• LogD (pH = 7.4): -0.43630472
• Log P: -0.43630022
• Molar Refractivity: 109.5327 cm^3
• Polarizability: 35.307415 Å^3
• Polar Surface Area: 107.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -2.75
• LOG S: -0.85
• Polar Surface Area: 107.76 Å^2
• Rotatable Bonds: 5