1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase ID: 534784
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2cn(nc2)CC)CCC1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-4-27-12-16(10-21-27)11-25-8-5-6-17(13-25)19-23-22-18(24(19)3)14-26-9-7-20-15(26)2/h7,9-10,12,17H,4-6,8,11,13-14H2,1-3H3
• InChIKey: IHFVPSBKNZLIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2601314
• LogD (pH = 7.4): -0.7047868
• Log P: 0.41864967
• Molar Refractivity: 118.6351 cm^3
• Polarizability: 39.73539 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: 0.04
• LOG S: -2.22
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6