1-[2-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 381731
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: C1(=O)N(CCN1)CCNCc1c(n[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCN1CCNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19N5O3/c22-16-18-4-6-21(16)5-3-17-8-12-9-19-20-15(12)11-1-2-13-14(7-11)24-10-23-13/h1-2,7,9,17H,3-6,8,10H2,(H,18,22)(H,19,20)
• InChIKey: BMLOESSJCBFTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-({[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5355468
• LogD (pH = 7.4): -1.0017538
• Log P: 0.45623225
• Molar Refractivity: 87.4192 cm^3
• Polarizability: 34.74231 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.43
• LOG S: -2.21
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6