methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 413822
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: c1(ncc(s1)CN(Cc1cc(n[nH]1)c1ccccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1ccccc1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H23N5S/c1-23(14-17-12-20-19(25-17)24-9-5-6-10-24)13-16-11-18(22-21-16)15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: OKNFRHYKBJRIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4044175
• LogD (pH = 7.4): 3.7483091
• Log P: 3.8857
• Molar Refractivity: 103.9778 cm^3
• Polarizability: 40.27842 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -2.8
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6