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

• ChemBase ID: 866209
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nn(c2)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cn(nc1C)C)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-4-27-18(14-26-9-5-8-20-26)21-22-19(27)16-6-10-25(11-7-16)13-17-12-24(3)23-15(17)2/h5,8-9,12,16H,4,6-7,10-11,13-14H2,1-3H3
• InChIKey: ACUIYJXBYJMDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0890076
• LogD (pH = 7.4): -0.3149702
• Log P: 0.59370166
• Molar Refractivity: 129.9918 cm^3
• Polarizability: 39.726753 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -1.48
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6