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

• ChemBase ID: 828370
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cn(cc1)C)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C18H22N6O2S/c1-13(16-4-3-9-27-16)20-18(26)15-12-24(22-21-15)8-6-19-17(25)10-14-5-7-23(2)11-14/h3-5,7,9,11-13H,6,8,10H2,1-2H3,(H,19,25)(H,20,26)
• InChIKey: AWLAIHQQVFHOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6940887
• LogD (pH = 7.4): 1.6940691
• Log P: 1.694089
• Molar Refractivity: 114.6138 cm^3
• Polarizability: 38.73467 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -5.32
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8