1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 467632
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H22N6O/c1-2-9-22-12-15(19-20-22)18-16(23)17-8-11-21-10-7-13-5-3-4-6-14(13)21/h3-6,12H,2,7-11H2,1H3,(H2,17,18,23)
• InChIKey: BGXWQCVDVCWRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.564237
• LogD (pH = 7.4): 2.571296
• Log P: 2.571512
• Molar Refractivity: 103.1681 cm^3
• Polarizability: 33.192337 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.79
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6