1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 644896
• Molecular Formular: C17H16F2N6O2
• Molecular Mass: 374.3447464
• Monoisotopic Mass: 374.13028022
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H16F2N6O2/c18-13-4-3-12(8-14(13)19)27-17-11(2-1-6-21-17)9-22-16(26)15-10-25(7-5-20)24-23-15/h1-4,6,8,10H,5,7,9,20H2,(H,22,26)
• InChIKey: KJHIQRDJPVLOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.578043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4296492
• LogD (pH = 7.4): -0.6013312
• Log P: 1.4628162
• Molar Refractivity: 104.3141 cm^3
• Polarizability: 34.59379 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -3.51
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7