1-(naphthalen-1-ylmethyl)-3-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase ID: 777484
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(n(nnn1)CCC)NC(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: CCCn1nnnc1NC(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C16H18N6O/c1-2-10-22-15(19-20-21-22)18-16(23)17-11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H2,17,18,19,21,23)
• InChIKey: LEFCJJIQAURRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)-3-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)-3-(1-propyl-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-(1-naphthylmethyl)-N'-(1-propyl-1H-tetrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7918415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.757872
• LogD (pH = 7.4): 2.7416902
• Log P: 2.7580829
• Molar Refractivity: 101.7797 cm^3
• Polarizability: 33.947662 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -4.55
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5