N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 385999
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N7O/c28-20(19-15-26(25-24-19)11-9-17-6-4-5-10-21-17)22-12-16-13-23-27(14-16)18-7-2-1-3-8-18/h1-3,7-8,13-15,17,21H,4-6,9-12H2,(H,22,28)
• InChIKey: QPWFMNSCLNPRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1-phenylpyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.627347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3366448
• LogD (pH = 7.4): -0.91957
• Log P: 1.7118057
• Molar Refractivity: 119.2978 cm^3
• Polarizability: 41.220985 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.99
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7