3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 370725
• Molecular Formular: C19H26N8O2
• Molecular Mass: 398.46214
• Monoisotopic Mass: 398.21787211
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCc2c(onc2C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ncnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H26N8O2/c1-13-16(14(2)29-24-13)4-5-18(28)26-8-6-15(7-9-26)19-23-22-17(25(19)3)10-27-12-20-11-21-27/h11-12,15H,4-10H2,1-3H3
• InChIKey: GCLKAPRFFAWIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.53247744
• LogD (pH = 7.4): -0.53205496
• Log P: -0.53204954
• Molar Refractivity: 121.0871 cm^3
• Polarizability: 39.716423 Å^3
• Polar Surface Area: 107.76 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: -0.29
• LOG S: -3.17
• Polar Surface Area: 107.76 Å^2
• Rotatable Bonds: 6