methyl[(3-methylthiophen-2-yl)methyl][3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 864203
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: c1(c(ccs1)C)CN(CCCn1nccc1)C
• Canonical SMILES: CN(Cc1sccc1C)CCCn1cccn1
• InChI: InChI=1S/C13H19N3S/c1-12-5-10-17-13(12)11-15(2)7-4-9-16-8-3-6-14-16/h3,5-6,8,10H,4,7,9,11H2,1-2H3
• InChIKey: YSADSMNKDISHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylthiophen-2-yl)methyl][3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: methyl[(3-methylthiophen-2-yl)methyl][3-(pyrazol-1-yl)propyl]amine
• Synonyms: N-methyl-N-[(3-methyl-2-thienyl)methyl]-3-(1H-pyrazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.71656173
• LogD (pH = 7.4): 0.6678869
• Log P: 2.630486
• Molar Refractivity: 84.3896 cm^3
• Polarizability: 27.78884 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -2.33
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6