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

• ChemBase ID: 364764
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCn1c(ncc1)C)C)Cn1nccc1
• Canonical SMILES: Cc1nccn1CCCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-16-20-8-14-26(16)10-4-9-25-12-5-17(6-13-25)19-23-22-18(24(19)2)15-27-11-3-7-21-27/h3,7-8,11,14,17H,4-6,9-10,12-13,15H2,1-2H3
• InChIKey: VHISGQJPLRSJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(2-methylimidazol-1-yl)propyl]piperidine
• Synonyms: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-[4-methyl-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): -4.0903454
• LogD (pH = 7.4): -1.934673
• Log P: 0.043141767
• Molar Refractivity: 118.3823 cm^3
• Polarizability: 39.73941 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.51
• LOG S: -1.31
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 7