1-({4-methyl-5-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase ID: 722288
• Molecular Formular: C20H31N7O
• Molecular Mass: 385.50644
• Monoisotopic Mass: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H31N7O/c1-24-14-17(13-21-24)20(28)27-11-7-16(8-12-27)19-23-22-18(25(19)2)15-26-9-5-3-4-6-10-26/h13-14,16H,3-12,15H2,1-2H3
• InChIKey: SMKONXYJKGPQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methyl-5-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC Traditional name: 1-({4-methyl-5-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• Synonyms: 1-[(4-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3200933
• LogD (pH = 7.4): 0.2597554
• Log P: 0.5461176
• Molar Refractivity: 122.7505 cm^3
• Polarizability: 41.20912 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -2.46
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4