1-(3-hydroxypropyl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea

• ChemBase ID: 774498
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(nnn(c1)C)NC(=O)N(C/C=C/c1ccccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1nnn(c1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H21N5O2/c1-20-13-15(18-19-20)17-16(23)21(11-6-12-22)10-5-9-14-7-3-2-4-8-14/h2-5,7-9,13,22H,6,10-12H2,1H3,(H,17,23)/b9-5+
• InChIKey: JJBIJOQDFISKOQ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• IUPAC Traditional name: 1-(3-hydroxypropyl)-3-(1-methyl-1,2,3-triazol-4-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• Synonyms: N-(3-hydroxypropyl)-N'-(1-methyl-1H-1,2,3-triazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6704491
• LogD (pH = 7.4): 1.6703093
• Log P: 1.670451
• Molar Refractivity: 103.0539 cm^3
• Polarizability: 33.30838 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.1
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7