1-{2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]ethyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 825738
• Molecular Formular: C21H22N6O3
• Molecular Mass: 406.43778
• Monoisotopic Mass: 406.17533859
• SMILES: c1(nnn(c1)CCNC(=O)/C=C/c1ccc(cc1)OC)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCn1nnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H22N6O3/c1-30-18-8-5-16(6-9-18)7-10-20(28)23-12-13-27-15-19(25-26-27)21(29)24-14-17-4-2-3-11-22-17/h2-11,15H,12-14H2,1H3,(H,23,28)(H,24,29)/b10-7+
• InChIKey: JLQKKOORKWORGW-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]ethyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]ethyl}-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}ethyl)-N-(2-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.577306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2743231
• LogD (pH = 7.4): 1.2920359
• Log P: 1.2922928
• Molar Refractivity: 123.128 cm^3
• Polarizability: 42.022522 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.07
• LOG S: -5.43
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8