methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine

• ChemBase ID: 620752
• Molecular Formular: C15H18N4S2
• Molecular Mass: 318.46022
• Monoisotopic Mass: 318.0972886
• SMILES: c1(sc(cc1)CN(CCc1c(ncs1)C)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)CCc1scnc1C
• InChI: InChI=1S/C15H18N4S2/c1-11-14(20-10-16-11)6-8-19(2)9-12-3-4-15(21-12)13-5-7-17-18-13/h3-5,7,10H,6,8-9H2,1-2H3,(H,17,18)
• InChIKey: QRPOHWOXJKGWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.085358694
• LogD (pH = 7.4): 1.5244445
• Log P: 3.0972264
• Molar Refractivity: 88.7883 cm^3
• Polarizability: 34.68624 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: 2.6
• LOG S: -2.73
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6