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

• ChemBase ID: 353859
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1(ncc(c1)CNCc1c(n[nH]c1)c1cc2c(OCO2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N5O2/c1-15-4-2-3-5-19(15)27-13-16(10-25-27)9-23-11-18-12-24-26-22(18)17-6-7-20-21(8-17)29-14-28-20/h2-8,10,12-13,23H,9,11,14H2,1H3,(H,24,26)
• InChIKey: GQBJQXUQHOCPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.078699
• LogD (pH = 7.4): 2.7777371
• Log P: 3.815801
• Molar Refractivity: 111.54 cm^3
• Polarizability: 44.20561 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.69
• LOG S: -4.17
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 6