N-(3-chlorophenyl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide

• ChemBase ID: 500309
• Molecular Formular: C19H19ClN4O
• Molecular Mass: 354.83336
• Monoisotopic Mass: 354.12473893
• SMILES: C(=O)(Nc1cc(Cl)ccc1)c1cc(CN(Cc2n[nH]cc2)C)ccc1
• Canonical SMILES: CN(Cc1cc[nH]n1)Cc1cccc(c1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O/c1-24(13-18-8-9-21-23-18)12-14-4-2-5-15(10-14)19(25)22-17-7-3-6-16(20)11-17/h2-11H,12-13H2,1H3,(H,21,23)(H,22,25)
• InChIKey: WDXSSAUCHYYORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide
• Synonyms: N-(3-chlorophenyl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7212076
• LogD (pH = 7.4): 3.6740208
• Log P: 3.720701
• Molar Refractivity: 102.7168 cm^3
• Polarizability: 38.24523 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.32
• LOG S: -4.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6