N-(3-methoxyphenyl)-1-(2-{[(1-methyl-1H-pyrrol-2-yl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 820814
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nnn(c1)CCNCc1n(ccc1)C)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNCc1cccn1C
• InChI: InChI=1S/C18H22N6O2/c1-23-9-4-6-15(23)12-19-8-10-24-13-17(21-22-24)18(25)20-14-5-3-7-16(11-14)26-2/h3-7,9,11,13,19H,8,10,12H2,1-2H3,(H,20,25)
• InChIKey: MLQLHWYKHVCSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-1-(2-{[(1-methyl-1H-pyrrol-2-yl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-1-(2-{[(1-methylpyrrol-2-yl)methyl]amino}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-methoxyphenyl)-1-(2-{[(1-methyl-1H-pyrrol-2-yl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.431169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8376526
• LogD (pH = 7.4): 0.85300964
• Log P: 1.9239249
• Molar Refractivity: 111.8131 cm^3
• Polarizability: 37.44028 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.21
• LOG S: -3.42
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 7