1-{2-[methyl(3-phenylpropyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 730331
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nnn(c1)CCN(CCCc1ccccc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CCn1nnc(c1)C(=O)NCc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-26(13-5-8-18-6-3-2-4-7-18)14-15-27-17-20(24-25-27)21(28)23-16-19-9-11-22-12-10-19/h2-4,6-7,9-12,17H,5,8,13-16H2,1H3,(H,23,28)
• InChIKey: OSORVIRHIQJQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl(3-phenylpropyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[methyl(3-phenylpropyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[methyl(3-phenylpropyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6683235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9050888
• LogD (pH = 7.4): 0.73361254
• Log P: 2.4635448
• Molar Refractivity: 121.3649 cm^3
• Polarizability: 41.649277 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -4.16
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 10