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

• ChemBase ID: 410224
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cc2c(cc1)CCC2)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H21N5O/c1-2-21-11-18-20-15(21)8-9-17-16(22)19-14-7-6-12-4-3-5-13(12)10-14/h6-7,10-11H,2-5,8-9H2,1H3,(H2,17,19,22)
• InChIKey: OOFPNNCWVLFUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6448251
• LogD (pH = 7.4): 1.6449847
• Log P: 1.6449869
• Molar Refractivity: 88.8309 cm^3
• Polarizability: 31.962458 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5