methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 548110
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: s1c(ccc1CN(CCn1nccc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CCn1cccn1
• InChI: InChI=1S/C16H23N3OS/c1-18(10-11-19-9-4-8-17-19)13-14-6-7-16(21-14)15-5-2-3-12-20-15/h4,6-9,15H,2-3,5,10-13H2,1H3
• InChIKey: VUMHTLBMKXUAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-methyl-2-(1H-pyrazol-1-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.54
• LOG S: -2.59
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.38326412
• LogD (pH = 7.4): 2.156735
• Log P: 2.9754543
• Molar Refractivity: 97.6464 cm^3
• Polarizability: 33.36229 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0