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

• ChemBase ID: 346552
• Molecular Formular: C17H17FN6O
• Molecular Mass: 340.3548832
• Monoisotopic Mass: 340.14478741
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C17H17FN6O/c18-14-3-1-12(2-4-14)16(13-5-8-20-9-6-13)21-17(25)15-11-24(10-7-19)23-22-15/h1-6,8-9,11,16H,7,10,19H2,(H,21,25)
• InChIKey: SKZYVWPFWPEXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7594795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9890891
• LogD (pH = 7.4): -1.0562918
• Log P: 1.1171557
• Molar Refractivity: 101.8262 cm^3
• Polarizability: 34.055412 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -0.7
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6