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

• ChemBase ID: 630099
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(nnn(c1)CCN(CCC(c1ccccc1)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CCC(c1ccccc1)C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H28N6O/c1-18(20-6-4-3-5-7-20)10-13-27(2)14-15-28-17-21(25-26-28)22(29)24-16-19-8-11-23-12-9-19/h3-9,11-12,17-18H,10,13-16H2,1-2H3,(H,24,29)
• InChIKey: CDWQIQYFOXNJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.668411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6302244
• LogD (pH = 7.4): 0.99267244
• Log P: 2.750564
• Molar Refractivity: 125.9135 cm^3
• Polarizability: 43.490112 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: 2.41
• LOG S: -4.45
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 10