1-(1H-indol-5-yl)-3-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase ID: 554706
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(ncnn1CCC)C(NC(=O)Nc1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)Nc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C16H20N6O/c1-3-8-22-15(18-10-19-22)11(2)20-16(23)21-13-4-5-14-12(9-13)6-7-17-14/h4-7,9-11,17H,3,8H2,1-2H3,(H2,20,21,23)
• InChIKey: RDSNMRGWLLAQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-yl)-3-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]urea
• IUPAC Traditional name: 1-(1H-indol-5-yl)-3-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
• Synonyms: N-1H-indol-5-yl-N'-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.285282
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1868844
• LogD (pH = 7.4): 2.1869223
• Log P: 2.1869233
• Molar Refractivity: 101.3645 cm^3
• Polarizability: 34.344975 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -2.98
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5