1-[2-({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 467920
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c2c(c[nH]n2)CNCCN2C(=O)NCC2)oc2c(c1)cccc2
• Canonical SMILES: O=C1NCCN1CCNCc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H19N5O2/c23-17-19-6-8-22(17)7-5-18-10-13-11-20-21-16(13)15-9-12-3-1-2-4-14(12)24-15/h1-4,9,11,18H,5-8,10H2,(H,19,23)(H,20,21)
• InChIKey: MYVODUCUPZYLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.588568
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0674143
• LogD (pH = 7.4): -0.5198772
• Log P: 0.9121233
• Molar Refractivity: 90.3709 cm^3
• Polarizability: 36.673065 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -3.42
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 6