N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 782591
• Molecular Formular: C17H21F2N5O
• Molecular Mass: 349.3783464
• Monoisotopic Mass: 349.17141676
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H21F2N5O/c1-11-4-5-14(18)13(16(11)19)8-21-17(25)15-10-24(23-22-15)9-12-3-2-6-20-7-12/h4-5,10,12,20H,2-3,6-9H2,1H3,(H,21,25)
• InChIKey: VQWOEUGJPSPDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.88398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0813845
• LogD (pH = 7.4): -0.6095238
• Log P: 2.0122309
• Molar Refractivity: 101.8837 cm^3
• Polarizability: 33.507584 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.2
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5