{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)-1-phenylethyl]amine

• ChemBase ID: 461502
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C24H25N5O2/c1-28-15-20(24(27-28)19-7-8-22-23(13-19)31-12-11-30-22)14-26-21(16-29-10-9-25-17-29)18-5-3-2-4-6-18/h2-10,13,15,17,21,26H,11-12,14,16H2,1H3
• InChIKey: WNXOAYMHTBLUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)-1-phenylethyl]amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(imidazol-1-yl)-1-phenylethyl]amine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-1-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.012431487
• LogD (pH = 7.4): 1.9922491
• Log P: 3.19683
• Molar Refractivity: 130.1543 cm^3
• Polarizability: 47.13107 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.34
• LOG S: -4.34
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 7