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

• ChemBase ID: 692541
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CNC)CC2)n(ncc1)C
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C15H23N7O/c1-16-9-13-11-22(19-18-13)10-12-4-7-21(8-5-12)15(23)14-3-6-17-20(14)2/h3,6,11-12,16H,4-5,7-10H2,1-2H3
• InChIKey: DQLJYUSASZWIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.893808
• LogD (pH = 7.4): -1.1595559
• Log P: -0.42361242
• Molar Refractivity: 110.0359 cm^3
• Polarizability: 32.750446 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.44
• LOG S: -1.6
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5