methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 672941
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: n1n(cc(c1)CCCN(Cc1c(ccs1)C)C)C
• Canonical SMILES: CN(Cc1sccc1C)CCCc1cnn(c1)C
• InChI: InChI=1S/C14H21N3S/c1-12-6-8-18-14(12)11-16(2)7-4-5-13-9-15-17(3)10-13/h6,8-10H,4-5,7,11H2,1-3H3
• InChIKey: MHGPDANZYDSQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: methyl[3-(1-methylpyrazol-4-yl)propyl][(3-methylthiophen-2-yl)methyl]amine
• Synonyms: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1512473
• LogD (pH = 7.4): 1.1560283
• Log P: 3.2265084
• Molar Refractivity: 89.4038 cm^3
• Polarizability: 29.552475 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: 2.66
• LOG S: -2.39
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6