benzyl({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 662512
• Molecular Formular: C20H23N3
• Molecular Mass: 305.41672
• Monoisotopic Mass: 305.18919775
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N3/c1-15-9-10-18(11-16(15)2)20-19(12-21-22-20)14-23(3)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,21,22)
• InChIKey: QCRUNEUWBSLBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: benzyl({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• Synonyms: N-benzyl-1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0249963
• LogD (pH = 7.4): 3.748349
• Log P: 5.003218
• Molar Refractivity: 97.7473 cm^3
• Polarizability: 38.386814 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.59
• LOG S: -3.1
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5