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

• ChemBase ID: 436057
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(nnn(c1)CCN(C/C(=C/c1ccccc1)/C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(C/C(=C/c1ccccc1)/C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H26N6O/c1-18(14-19-6-4-3-5-7-19)16-27(2)12-13-28-17-21(25-26-28)22(29)24-15-20-8-10-23-11-9-20/h3-11,14,17H,12-13,15-16H2,1-2H3,(H,24,29)/b18-14+
• InChIKey: NFKZXZJBVGWFFF-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6673355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39643696
• LogD (pH = 7.4): 1.4638815
• Log P: 2.583592
• Molar Refractivity: 126.6095 cm^3
• Polarizability: 43.39985 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -4.27
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9