1-(2-aminoethyl)-N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 569675
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1cn(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1cnn(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C17H21N7O2/c1-12(20-17(25)16-11-23(8-7-18)22-21-16)13-9-19-24(10-13)14-3-5-15(26-2)6-4-14/h3-6,9-12H,7-8,18H2,1-2H3,(H,20,25)
• InChIKey: JDFGGTJXZWKSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719031
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.247382
• LogD (pH = 7.4): -1.419241
• Log P: 0.7526083
• Molar Refractivity: 108.7276 cm^3
• Polarizability: 37.115593 Å^3
• Polar Surface Area: 112.88 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: -0.07
• LOG S: -3.04
• Polar Surface Area: 112.88 Å^2
• Rotatable Bonds: 7