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

• ChemBase ID: 690791
• Molecular Formular: C18H27N9
• Molecular Mass: 369.46728
• Monoisotopic Mass: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(n(nc2)C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnn(c1C)C)Cn1cncn1
• InChI: InChI=1S/C18H27N9/c1-4-27-17(11-26-13-19-12-21-26)22-23-18(27)15-5-7-25(8-6-15)10-16-9-20-24(3)14(16)2/h9,12-13,15H,4-8,10-11H2,1-3H3
• InChIKey: LKYFJUPYSPGWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-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): -2.7330325
• LogD (pH = 7.4): -0.9601049
• Log P: -0.024626808
• Molar Refractivity: 129.7241 cm^3
• Polarizability: 38.86361 Å^3
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.33
• LOG S: -1.91
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 6