(2-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine

• ChemBase ID: 360457
• Molecular Formular: C15H23ClN4S
• Molecular Mass: 326.88792
• Monoisotopic Mass: 326.13319544
• SMILES: c1(nn(cc1Cl)C)CN(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nn(cc1Cl)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H23ClN4S/c1-12-5-6-13(21-12)9-20(8-7-18(2)3)11-15-14(16)10-19(4)17-15/h5-6,10H,7-9,11H2,1-4H3
• InChIKey: BGRMKOPCIPVRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{[(4-chloro-1-methylpyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• Synonyms: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07693391
• LogD (pH = 7.4): 1.6171787
• Log P: 3.329879
• Molar Refractivity: 102.3646 cm^3
• Polarizability: 34.906452 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -3.43
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7