1-(4-phenylbutan-2-yl)-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 791071
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(nnn(c1)CCC)NC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C16H23N5O/c1-3-11-21-12-15(19-20-21)18-16(22)17-13(2)9-10-14-7-5-4-6-8-14/h4-8,12-13H,3,9-11H2,1-2H3,(H2,17,18,22)
• InChIKey: VIYUEMYEXFVDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylbutan-2-yl)-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-(4-phenylbutan-2-yl)-3-(1-propyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-(1-methyl-3-phenylpropyl)-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.918265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.496135
• LogD (pH = 7.4): 3.4960117
• Log P: 3.496137
• Molar Refractivity: 99.7283 cm^3
• Polarizability: 32.844494 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.57
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7