1-(2-aminoethyl)-N-(2,2-diphenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 522805
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nnn(c1)CCN)C(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c20-11-12-24-14-18(22-23-24)19(25)21-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,11-13,20H2,(H,21,25)
• InChIKey: SCTMFYMGICFLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(2,2-diphenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(2,2-diphenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(2,2-diphenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8046365
• LogD (pH = 7.4): 0.02347322
• Log P: 2.195324
• Molar Refractivity: 108.8055 cm^3
• Polarizability: 37.09995 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.61
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7