{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 333591
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)ccc2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N5O2/c1-13-4-3-5-16-20(13)24-19(23-16)11-26(2)10-15-9-22-25-21(15)14-6-7-17-18(8-14)28-12-27-17/h3-9H,10-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: OUOHGIYJFYXKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.863868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8171891
• LogD (pH = 7.4): 3.2726893
• Log P: 3.4724548
• Molar Refractivity: 106.7105 cm^3
• Polarizability: 43.29576 Å^3
• Polar Surface Area: 79.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -3.32
• Polar Surface Area: 79.06 Å^2
• Rotatable Bonds: 5