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

• ChemBase ID: 561919
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(CCCn1nccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc(C)ccc1C)CCCn1cccn1
• InChI: InChI=1S/C19H25N5/c1-15-6-7-16(2)18(12-15)19-17(13-20-22-19)14-23(3)9-5-11-24-10-4-8-21-24/h4,6-8,10,12-13H,5,9,11,14H2,1-3H3,(H,20,22)
• InChIKey: ANMGOFQRRPKOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2943468
• LogD (pH = 7.4): 1.8057498
• Log P: 3.5682857
• Molar Refractivity: 110.9925 cm^3
• Polarizability: 38.712547 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.44
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7