{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 720594
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C26H29N5O2/c1-3-7-22-13-23(28-27-22)17-30(2)15-21-16-31(14-19-8-5-4-6-9-19)29-26(21)20-10-11-24-25(12-20)33-18-32-24/h4-6,8-13,16H,3,7,14-15,17-18H2,1-2H3,(H,27,28)
• InChIKey: ICKQDSSVIHZIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4801023
• LogD (pH = 7.4): 4.851369
• Log P: 5.0000663
• Molar Refractivity: 140.7003 cm^3
• Polarizability: 50.812077 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.44
• LOG S: -5.38
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 7