methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 851796
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: c1(c(n[nH]c1)c1sccc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H22N4S/c1-13-6-7-19-16(9-13)10-14(2)22(3)12-15-11-20-21-18(15)17-5-4-8-23-17/h4-9,11,14H,10,12H2,1-3H3,(H,20,21)
• InChIKey: GVVMQXZVJJNVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amine
• Synonyms: N-methyl-1-(4-methylpyridin-2-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4615909
• LogD (pH = 7.4): 1.9936665
• Log P: 3.784332
• Molar Refractivity: 96.0351 cm^3
• Polarizability: 37.888374 Å^3
• Polar Surface Area: 44.81 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: 3.19
• LOG S: -2.0
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6